N-phenyl-2-[(pyridin-2-ylmethyl)amino]ethane-1-sulfonamide

• ChemBase ID: 56257
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1ccccc1CNCCS(=O)(=O)Nc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccccc1)CCNCc1ccccn1
• InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-13-6-2-1-3-7-13)11-10-15-12-14-8-4-5-9-16-14/h1-9,15,17H,10-12H2
• InChIKey: JHYUATUFGQDBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-[(pyridin-2-ylmethyl)amino]ethane-1-sulfonamide
• IUPAC Traditional name: N-phenyl-2-[(pyridin-2-ylmethyl)amino]ethanesulfonamide
• Synonyms: N-Phenyl-2-[(pyridin-2-ylmethyl)amino]-ethanesulfonamide

Database IDs

• MDL Number: MFCD12197747
• PubChem SID: 162061020
• PubChem CID: 46779204

CALCULATED PROPERTIES

• Acid pKa: 9.549684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90791637
• LogD (pH = 7.4): 0.5317075
• Log P: 0.7224434
• Molar Refractivity: 77.5229 cm^3
• Polarizability: 31.375753 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false