3-(dimethylamino)-N-(3-methanesulfonamidophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 784913
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(CC2)N(C)C)ccc1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-17(2)13-7-8-18(10-13)14(19)15-11-5-4-6-12(9-11)16-22(3,20)21/h4-6,9,13,16H,7-8,10H2,1-3H3,(H,15,19)
• InChIKey: DFINHQZZJYXZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-(3-methanesulfonamidophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(dimethylamino)-N-(3-methanesulfonamidophenyl)pyrrolidine-1-carboxamide
• Synonyms: 3-(dimethylamino)-N-{3-[(methylsulfonyl)amino]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5658245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4280076
• LogD (pH = 7.4): -1.7586737
• Log P: -0.65577805
• Molar Refractivity: 86.66 cm^3
• Polarizability: 33.533173 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.75
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3