N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2E)-2-methylbut-2-en-1-yl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 590670
• Molecular Formular: C21H29N5O3S
• Molecular Mass: 431.55166
• Monoisotopic Mass: 431.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NC/C(=C/C)/C)N1CCCC1
• Canonical SMILES: C/C=C(/CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1ccnc1)\C
• InChI: InChI=1S/C21H29N5O3S/c1-3-17(2)15-24-19-12-18(21(27)23-7-11-25-10-6-22-16-25)13-20(14-19)30(28,29)26-8-4-5-9-26/h3,6,10,12-14,16,24H,4-5,7-9,11,15H2,1-2H3,(H,23,27)/b17-3+
• InChIKey: AOQDZLJDUZNVOA-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2E)-2-methylbut-2-en-1-yl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-{[(2E)-2-methylbut-2-en-1-yl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2E)-2-methyl-2-buten-1-yl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7155772
• LogD (pH = 7.4): 1.1803024
• Log P: 1.2476937
• Molar Refractivity: 120.7779 cm^3
• Polarizability: 45.290905 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.62
• LOG S: -5.74
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8