4-amino-N-(4-phenoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 21491
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H16N2O3S/c19-14-6-12-18(13-7-14)24(21,22)20-15-8-10-17(11-9-15)23-16-4-2-1-3-5-16/h1-13,20H,19H2
• InChIKey: SWMYCBMHIQDTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-phenoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-phenoxyphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(4-phenoxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02188624
• PubChem SID: 160984798
• PubChem CID: 788028

CALCULATED PROPERTIES

• Acid pKa: 8.631998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1317697
• LogD (pH = 7.4): 3.1104252
• Log P: 3.1322722
• Molar Refractivity: 93.8314 cm^3
• Polarizability: 36.65088 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false