3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide

C17H18ClN3O4S — CID 24540511

IUPAC3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESCCCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H18ClN3O4S/c1-2-6-16(22)19-20-17(23)12-7-5-8-13(11-12)26(24,25)21-15-10-4-3-9-14(15)18/h3-5,7-11,21H,2,6H2,1H3,(H,19,22)(H,20,23)
InChIKeyVZJXHGQQWJFFMP-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.70
Rot. Bonds6

About 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide

3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide (PubChem CID 24540511) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
PubChem CID24540511
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESCCCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H18ClN3O4S/c1-2-6-16(22)19-20-17(23)12-7-5-8-13(11-12)26(24,25)21-15-10-4-3-9-14(15)18/h3-5,7-11,21H,2,6H2,1H3,(H,19,22)(H,20,23)
InChIKeyVZJXHGQQWJFFMP-UHFFFAOYSA-N
XLogP2.70
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 18106251
N-(2-chlorophenyl)-3-[(furan-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 24539137
3-[(2-chlorophenyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 43016560
N-[1-[2-[3-[(2-chlorophenyl)sulfamoyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24654446
3-[(2-chlorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 2687813
3-[(2-chlorophenyl)sulfamoyl]-N-[(2S)-2-hydroxy-3-methylbutyl]benzamide
CID 97012345
N-(2-chlorophenyl)-3-[(N-methylanilino)carbamoyl]benzenesulfonamide
CID 9479518
3-[(2-chlorophenyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 109064248
3-[(2-chlorophenyl)sulfamoyl]-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 55711291
3-[(2-chlorophenyl)sulfamoyl]-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzamide
CID 9060965
3-[(2-chlorophenyl)sulfamoyl]-N-cyclopentylbenzamide
CID 9214750
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 54790870

Frequently Asked Questions

What is the IUPAC name of 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide (CID 24540511) is 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide is CCCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The InChIKey is VZJXHGQQWJFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-2-6-16(22)19-20-17(23)12-7-5-8-13(11-12)26(24,25)21-15-10-4-3-9-14(15)18/h3-5,7-11,21H,2,6H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide has a molecular weight of 395.87 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 24540511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).