CAS No.: 1449236-96-7 — 2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide (NMS-859)

1. Primary Information

English name:	2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide
CAS No.:	1449236-96-7
Molecular formula:	C₁₅H₁₂ClN₃O₃S
Molecular weight:	349.8 g/mol
SMILES:	C1=CC=C2C(=C1)C(=NS2(=O)=O)NC3=CC(=CC=C3)NC(=O)CCl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	95%	1680	-20℃	in stock	-
Kehua Intelligence	5mg	95%	2800	-20℃	in stock	-
Kehua Intelligence	10mg	95%	4000	-20℃	in stock	-
Kehua Intelligence	25mg	95%	7040	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 37 0 0 0 0 0 0 0999 V2000 7.4279 0.9706 -1.7565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -1.5983 -0.5716 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -1.8506 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -2.4685 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -0.8020 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.5787 0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -1.2474 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 0.7970 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 0.8045 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.0067 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 0.0067 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 2.1369 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 0.4638 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -0.0467 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 2.6369 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5869 1.8078 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 0.6877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 0.0627 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -1.4064 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -1.2969 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.0315 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 0.3453 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 1.4430 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 1.5873 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 2.7884 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1927 -0.1802 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 3.6807 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 2.2225 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 1.7480 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -2.0092 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -1.8500 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -3.0871 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 1.7822 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 1.5445 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 2.4069 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide

4.2 InChI

InChI=1S/C15H12ClN3O3S/c16-9-14(20)17-10-4-3-5-11(8-10)18-15-12-6-1-2-7-13(12)23(21,22)19-15/h1-8H,9H2,(H,17,20)(H,18,19)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)