(2S,4S)-N,1-diethyl-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 361840
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2C[C@H](N(C2)CC)C(=O)NCC)cc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O4S/c1-3-18-16(22)14-9-12(10-20(14)4-2)19-15(21)11-5-7-13(8-6-11)25(17,23)24/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H2,17,23,24)/t12-,14-/m0/s1
• InChIKey: XLIXJRVMQARVCB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,1-diethyl-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,1-diethyl-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-{[4-(aminosulfonyl)benzoyl]amino}-N,1-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949931
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9498849
• LogD (pH = 7.4): -0.6739741
• Log P: -0.5592717
• Molar Refractivity: 94.8227 cm^3
• Polarizability: 37.08498 Å^3
• Polar Surface Area: 121.6 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: -0.89
• LOG S: -2.44
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6