5-amino-N-(4-bromophenyl)-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 229805
• Molecular Formular: C12H10BrClN2O2S
• Molecular Mass: 361.642
• Monoisotopic Mass: 359.93348825
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C12H10BrClN2O2S/c13-8-1-4-10(5-2-8)16-19(17,18)12-7-9(15)3-6-11(12)14/h1-7,16H,15H2
• InChIKey: QMNDHDCTCPLZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-bromophenyl)-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-bromophenyl)-2-chlorobenzenesulfonamide
• Synonyms: 5-Amino-N-(4-bromo-phenyl)-2-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150674
• PubChem SID: 164285715
• PubChem CID: 3842236

CALCULATED PROPERTIES

• Acid pKa: 7.1198425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9955745
• LogD (pH = 7.4): 2.626888
• Log P: 3.0047824
• Molar Refractivity: 80.0182 cm^3
• Polarizability: 31.123816 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%