4-amino-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 14155
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(S(=O)(=O)NCc2cccnc2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C12H13N3O2S/c13-11-3-5-12(6-4-11)18(16,17)15-9-10-2-1-7-14-8-10/h1-8,15H,9,13H2
• InChIKey: BOHJOLAPFDFLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyridin-3-ylmethyl)benzenesulfonamide
• Synonyms: 4-Amino-N-pyridin-3-ylmethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02731177
• PubChem SID: 160977462
• PubChem CID: 765946

CALCULATED PROPERTIES

• Acid pKa: 10.923172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40895182
• LogD (pH = 7.4): 0.4797093
• Log P: 0.4808274
• Molar Refractivity: 70.2687 cm^3
• Polarizability: 27.283762 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false