4-[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]piperazin-2-one

• ChemBase ID: 392720
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(C(=O)N2C(C=CC2)CC)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C17H21N3O4S/c1-2-14-6-4-9-20(14)17(22)13-5-3-7-15(11-13)25(23,24)19-10-8-18-16(21)12-19/h3-7,11,14H,2,8-10,12H2,1H3,(H,18,21)
• InChIKey: IMSSRSXFZSXHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)benzenesulfonyl]piperazin-2-one
• Synonyms: 4-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}sulfonyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34260103
• LogD (pH = 7.4): 0.3426
• Log P: 0.34260112
• Molar Refractivity: 95.008 cm^3
• Polarizability: 36.422615 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.56
• LOG S: -2.68
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3