3-amino-N-(3-bromo-4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 231945
• Molecular Formular: C13H13BrN2O3S
• Molecular Mass: 357.22292
• Monoisotopic Mass: 355.98302529
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OC)Br)c1cc(N)ccc1
• Canonical SMILES: COc1ccc(cc1Br)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H13BrN2O3S/c1-19-13-6-5-10(8-12(13)14)16-20(17,18)11-4-2-3-9(15)7-11/h2-8,16H,15H2,1H3
• InChIKey: QZADCNKACOMHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-bromo-4-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(3-bromo-4-methoxyphenyl)benzenesulfonamide
• Synonyms: 3-Amino-N-(3-bromo-4-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03986052
• PubChem SID: 164287855
• PubChem CID: 3749997

CALCULATED PROPERTIES

• Acid pKa: 7.9296207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2414606
• LogD (pH = 7.4): 2.1450558
• Log P: 2.2430665
• Molar Refractivity: 81.6766 cm^3
• Polarizability: 31.7136 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%