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

• ChemBase ID: 14627
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(S(=O)(=O)NCc2cccnc2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C12H13N3O2S/c13-11-4-1-5-12(7-11)18(16,17)15-9-10-3-2-6-14-8-10/h1-8,15H,9,13H2
• InChIKey: ZRTLYUDXBWQRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035379
• PubChem SID: 160977934
• PubChem CID: 3197650

CALCULATED PROPERTIES

• Acid pKa: 10.245182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40893394
• LogD (pH = 7.4): 0.47927535
• Log P: 0.4808274
• Molar Refractivity: 70.2687 cm^3
• Polarizability: 27.284592 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