3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

C21H15ClN4O4S2 — CID 24642868

IUPAC3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1ccc2ncsc2c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H15ClN4O4S2/c22-15-5-7-16(8-6-15)26-32(29,30)17-3-1-2-13(10-17)20(27)24-25-21(28)14-4-9-18-19(11-14)31-12-23-18/h1-12,26H,(H,24,27)(H,25,28)
InChIKeyHYZVYMUXSQOPFD-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.83
Rot. Bonds5

About 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 24642868) has the molecular formula C21H15ClN4O4S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID24642868
Molecular FormulaC21H15ClN4O4S2
Molecular Weight486.96 g/mol
Exact Mass486.02
IUPAC Name3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1ccc2ncsc2c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H15ClN4O4S2/c22-15-5-7-16(8-6-15)26-32(29,30)17-3-1-2-13(10-17)20(27)24-25-21(28)14-4-9-18-19(11-14)31-12-23-18/h1-12,26H,(H,24,27)(H,25,28)
InChIKeyHYZVYMUXSQOPFD-UHFFFAOYSA-N
XLogP3.83
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
N-(4-chlorophenyl)-3-[(cyclopropanecarbonylamino)carbamoyl]benzenesulfonamide
CID 24642864
N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24540531
N-(4-chlorophenyl)-3-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642847
N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 2332257
N-(4-chlorophenyl)-3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]benzenesulfonamide
CID 25488156
N-(4-acetylphenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 26663686
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971
3-[(4-chlorophenyl)sulfamoyl]-N-(2,6-dichlorophenyl)benzamide
CID 2308611
3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 43070364
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (CID 24642868) is 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide is O=C(NNC(=O)c1ccc2ncsc2c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is HYZVYMUXSQOPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S2/c22-15-5-7-16(8-6-15)26-32(29,30)17-3-1-2-13(10-17)20(27)24-25-21(28)14-4-9-18-19(11-14)31-12-23-18/h1-12,26H,(H,24,27)(H,25,28).
What are the key properties of 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 24642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).