4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide

• ChemBase ID: 170903
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c1cc(cc(c1)CO)Nc1c(cncc1)S(=O)(=O)N
• Canonical SMILES: OCc1cccc(c1)Nc1ccncc1S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O3S/c13-19(17,18)12-7-14-5-4-11(12)15-10-3-1-2-9(6-10)8-16/h1-7,16H,8H2,(H,14,15)(H2,13,17,18)
• InChIKey: KOZLTKIXPIBELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide
• IUPAC Traditional name: 4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide
• Synonyms: 4-[(3-Hydroxymethylphenyl)amino]-3-pyridine-sulfonamide

Database IDs

• PubChem SID: 164226813
• PubChem CID: 71749183

CALCULATED PROPERTIES

• Acid pKa: 9.623255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.012465579
• LogD (pH = 7.4): 0.031587124
• Log P: 0.034180168
• Molar Refractivity: 71.3611 cm^3
• Polarizability: 27.92926 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - H948315

Intermediate in the preparation of Torsemide metabolites.