3-amino-4-chloro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 49682
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccccc1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H11ClN2O2S/c13-11-7-6-10(8-12(11)14)18(16,17)15-9-4-2-1-3-5-9/h1-8,15H,14H2
• InChIKey: ZXDUBUVCNBHUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-phenylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01911903
• PubChem SID: 162054445
• PubChem CID: 2873180

CALCULATED PROPERTIES

• Acid pKa: 7.8383408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2342534
• LogD (pH = 7.4): 2.1187522
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.231256 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false