3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide

C17H16BrN3O4S — CID 27839003

IUPAC3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide
SMILESO=C(NNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1
InChIInChI=1S/C17H16BrN3O4S/c18-15-9-8-13(26(24,25)21-12-6-7-12)10-14(15)17(23)20-19-16(22)11-4-2-1-3-5-11/h1-5,8-10,12,21H,6-7H2,(H,19,22)(H,20,23)
InChIKeyVZBZOUYQVPPHAO-UHFFFAOYSA-N
MW438.30 g/mol
LogP1.96
Rot. Bonds5

About 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide

3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide (PubChem CID 27839003) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide
PubChem CID27839003
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide
SMILESO=C(NNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1
InChIInChI=1S/C17H16BrN3O4S/c18-15-9-8-13(26(24,25)21-12-6-7-12)10-14(15)17(23)20-19-16(22)11-4-2-1-3-5-11/h1-5,8-10,12,21H,6-7H2,(H,19,22)(H,20,23)
InChIKeyVZBZOUYQVPPHAO-UHFFFAOYSA-N
XLogP1.96
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 51.96
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

2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
2-bromo-5-(cyclopropylsulfamoyl)-N-(2-phenylsulfanylethyl)benzamide
CID 26444801
N-cyclopropyl-3-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 27698212
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
2-bromo-5-(cyclopropylsulfamoyl)-N-[2-(N-methylanilino)ethyl]benzamide
CID 25396976
2-bromo-5-(cyclopropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 30684295
2-bromo-5-(cyclopropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 9401625
2-bromo-5-(cyclopropylsulfamoyl)-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 55724612
N-(1,3-benzothiazol-2-yl)-2-bromo-5-(cyclopropylsulfamoyl)benzamide
CID 35998702
2-bromo-5-(cyclopropylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370582
2-bromo-5-(cyclopropylsulfamoyl)-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 27755032
2-bromo-5-(cyclopropylsulfamoyl)-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 17484041

Frequently Asked Questions

What is the IUPAC name of 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide (CID 27839003) is 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide is O=C(NNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1.
What is the InChIKey of 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide?
The InChIKey is VZBZOUYQVPPHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c18-15-9-8-13(26(24,25)21-12-6-7-12)10-14(15)17(23)20-19-16(22)11-4-2-1-3-5-11/h1-5,8-10,12,21H,6-7H2,(H,19,22)(H,20,23).
What are the key properties of 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide?
3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide has a molecular weight of 438.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 27839003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).