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

• ChemBase ID: 14284
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OC)c1ccc(N)cc1
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O3S/c1-18-12-6-4-11(5-7-12)15-19(16,17)13-8-2-10(14)3-9-13/h2-9,15H,14H2,1H3
• InChIKey: PKCILPHWDZXVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19837-74-2
• MDL Number: MFCD00432895
• PubChem SID: 160977591
• PubChem CID: 578975

CALCULATED PROPERTIES

• Acid pKa: 8.692164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4738425
• LogD (pH = 7.4): 1.4552156
• Log P: 1.4743139
• Molar Refractivity: 74.0538 cm^3
• Polarizability: 28.855509 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.741

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%