2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyridine-4-carboxamide

• ChemBase ID: 725112
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-4-6-15(7-5-13)25(23,24)21-10-3-9-20-17(22)14-8-11-19-16(12-14)18-2/h4-8,11-12,21H,3,9-10H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: CATHBNHJOARHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0044513
• LogD (pH = 7.4): 1.100168
• Log P: 1.1019342
• Molar Refractivity: 99.4337 cm^3
• Polarizability: 37.4302 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.58
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7