5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase ID: 828204
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1cc([nH]c1)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H18N4O3S/c1-21(19,20)7-6-16-2-4-17(5-3-16)13(18)12-8-11(9-14)10-15-12/h8,10,15H,2-7H2,1H3
• InChIKey: XCLMAGZJIAPMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• Synonyms: 5-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1516695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4407327
• LogD (pH = 7.4): -1.3473735
• Log P: -1.3459682
• Molar Refractivity: 79.4052 cm^3
• Polarizability: 30.648373 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.74
• LOG S: -1.55
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4