2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide

C18H14ClN3O5S3 — CID 42649926

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H14ClN3O5S3/c19-12-2-4-14(5-3-12)30(26,27)22-18-21-15-6-1-11(9-16(15)28-18)17(23)20-13-7-8-29(24,25)10-13/h1-9,13H,10H2,(H,20,23)(H,21,22)
InChIKeyZPALRPFQRZUASI-UHFFFAOYSA-N
MW483.98 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide

2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 42649926) has the molecular formula C18H14ClN3O5S3 and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID42649926
Molecular FormulaC18H14ClN3O5S3
Molecular Weight483.98 g/mol
Exact Mass482.98
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H14ClN3O5S3/c19-12-2-4-14(5-3-12)30(26,27)22-18-21-15-6-1-11(9-16(15)28-18)17(23)20-13-7-8-29(24,25)10-13/h1-9,13H,10H2,(H,20,23)(H,21,22)
InChIKeyZPALRPFQRZUASI-UHFFFAOYSA-N
XLogP2.79
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide
CID 42535681
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-5-sulfonamide
CID 43456406
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454
2-(cyclopropylsulfonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348399
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide (CID 42649926) is 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide is O=C(NC1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZPALRPFQRZUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S3/c19-12-2-4-14(5-3-12)30(26,27)22-18-21-15-6-1-11(9-16(15)28-18)17(23)20-13-7-8-29(24,25)10-13/h1-9,13H,10H2,(H,20,23)(H,21,22).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide?
2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42649926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).