3-[(3-methylpiperazin-1-yl)sulfonyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase ID: 856466
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(N1CC(NCC1)C)c1cc(C(=O)NCCc2nccnc2)ccc1
• Canonical SMILES: CC1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C18H23N5O3S/c1-14-13-23(10-9-20-14)27(25,26)17-4-2-3-15(11-17)18(24)22-6-5-16-12-19-7-8-21-16/h2-4,7-8,11-12,14,20H,5-6,9-10,13H2,1H3,(H,22,24)
• InChIKey: FGYYDXRJKSUVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylpiperazin-1-yl)sulfonyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-methylpiperazin-1-ylsulfonyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• Synonyms: 3-[(3-methylpiperazin-1-yl)sulfonyl]-N-(2-pyrazin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.15365
• LogD (pH = 7.4): -0.6426424
• Log P: -0.41079536
• Molar Refractivity: 101.6346 cm^3
• Polarizability: 39.95871 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -3.49
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5