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

• ChemBase ID: 229833
• Molecular Formular: C13H12BrClN2O3S
• Molecular Mass: 391.66798
• Monoisotopic Mass: 389.94405293
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H12BrClN2O3S/c1-20-13-5-2-8(6-10(13)14)17-21(18,19)9-3-4-11(15)12(16)7-9/h2-7,17H,16H2,1H3
• InChIKey: AAOZEEQGRPIIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955639
• PubChem SID: 164285743
• PubChem CID: 3837254

CALCULATED PROPERTIES

• Acid pKa: 7.935437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.845692
• LogD (pH = 7.4): 2.7502337
• Log P: 2.8471112
• Molar Refractivity: 86.4814 cm^3
• Polarizability: 33.683044 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%