4-amino-N-(4-bromophenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 231612
• Molecular Formular: C13H13BrN2O2S
• Molecular Mass: 341.22352
• Monoisotopic Mass: 339.98811067
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)C)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1ccc(cc1C)N
• InChI: InChI=1S/C13H13BrN2O2S/c1-9-8-11(15)4-7-13(9)19(17,18)16-12-5-2-10(14)3-6-12/h2-8,16H,15H2,1H3
• InChIKey: DMVSHKDBCDYTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-bromophenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-bromophenyl)-2-methylbenzenesulfonamide
• Synonyms: 4-Amino-N-(4-bromo-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03976134
• PubChem SID: 164287522
• PubChem CID: 2423950

CALCULATED PROPERTIES

• Acid pKa: 8.536177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9133873
• LogD (pH = 7.4): 2.8871248
• Log P: 2.914159
• Molar Refractivity: 80.2546 cm^3
• Polarizability: 30.898436 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%