3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 486549
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(NCc1ncccc1C)c1cc(C(=O)NC[C@@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncccc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C19H24N4O3S/c1-14-5-3-10-21-18(14)13-23-27(25,26)17-8-2-6-15(11-17)19(24)22-12-16-7-4-9-20-16/h2-3,5-6,8,10-11,16,20,23H,4,7,9,12-13H2,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: VVGDJBRVXYJOKQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 3-({[(3-methylpyridin-2-yl)methyl]amino}sulfonyl)-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2076402
• LogD (pH = 7.4): -1.7341161
• Log P: 0.23363979
• Molar Refractivity: 103.998 cm^3
• Polarizability: 40.75355 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.81
• LOG S: -1.42
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6