4-amino-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 34819
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCc1ccccn1
• InChI: InChI=1S/C12H13N3O2S/c13-10-4-6-12(7-5-10)18(16,17)15-9-11-3-1-2-8-14-11/h1-8,15H,9,13H2
• InChIKey: JVYZFCMVEWGRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(pyridin-2-ylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02109647
• PubChem SID: 160998126
• PubChem CID: 3663787

CALCULATED PROPERTIES

• Acid pKa: 10.918377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5450863
• LogD (pH = 7.4): 0.5619615
• Log P: 0.56229925
• Molar Refractivity: 69.7465 cm^3
• Polarizability: 27.284603 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