1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide

C8H6ClN3O4S2 — CID 63665732

IUPAC1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(NS(=O)(=O)CCl)sc2c1
InChIInChI=1S/C8H6ClN3O4S2/c9-4-18(15,16)11-8-10-6-2-1-5(12(13)14)3-7(6)17-8/h1-3H,4H2,(H,10,11)
InChIKeyFIMPSAYUAKXEJO-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.14
Rot. Bonds4

About 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide

1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide (PubChem CID 63665732) has the molecular formula C8H6ClN3O4S2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
PubChem CID63665732
Molecular FormulaC8H6ClN3O4S2
Molecular Weight307.74 g/mol
Exact Mass306.95
IUPAC Name1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(NS(=O)(=O)CCl)sc2c1
InChIInChI=1S/C8H6ClN3O4S2/c9-4-18(15,16)11-8-10-6-2-1-5(12(13)14)3-7(6)17-8/h1-3H,4H2,(H,10,11)
InChIKeyFIMPSAYUAKXEJO-UHFFFAOYSA-N
XLogP2.14
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide
CID 54743920
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide (CID 63665732) is 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide is O=[N+]([O-])c1ccc2nc(NS(=O)(=O)CCl)sc2c1.
What is the InChIKey of 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide?
The InChIKey is FIMPSAYUAKXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O4S2/c9-4-18(15,16)11-8-10-6-2-1-5(12(13)14)3-7(6)17-8/h1-3H,4H2,(H,10,11).
What are the key properties of 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide?
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide has a molecular weight of 307.74 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide is sourced from PubChem (CID 63665732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).