N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide

• ChemBase ID: 317833
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CC(C(=O)NCC)CC1)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-16(21)14-9-10-20(12-14)25(23,24)15-8-6-7-13(11-15)17(22)19(3)5-2/h6-8,11,14H,4-5,9-10,12H2,1-3H3,(H,18,21)
• InChIKey: MQGQAJXASZMVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-[(3-{[ethyl(methyl)amino]carbonyl}phenyl)sulfonyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23941982
• LogD (pH = 7.4): 0.23941992
• Log P: 0.23941994
• Molar Refractivity: 96.7241 cm^3
• Polarizability: 37.385582 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -3.26
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5