2-(4-bromobenzenesulfonamido)benzamide

• ChemBase ID: 74568
• Molecular Formular: C13H11BrN2O3S
• Molecular Mass: 355.20704
• Monoisotopic Mass: 353.96737522
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)Nc1ccccc1C(=O)N
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C13H11BrN2O3S/c14-9-5-7-10(8-6-9)20(18,19)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)
• InChIKey: ZUCKAUQEOKRCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)benzamide
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)benzamide
• Synonyms: 2-{[(4-bromophenyl)sulphonyl]amino}benzamide

Database IDs

• MDL Number: MFCD01337074
• PubChem SID: 162039487
• PubChem CID: 1129625

CALCULATED PROPERTIES

• Acid pKa: 7.1431336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.071662
• LogD (pH = 7.4): 1.7134773
• Log P: 2.080304
• Molar Refractivity: 79.5914 cm^3
• Polarizability: 30.916592 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive