3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 577311
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N1[C@@H](CNCC1)C)c1cc(C(=O)NCc2cscc2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1cscc1
• InChI: InChI=1S/C17H21N3O3S2/c1-13-10-18-6-7-20(13)25(22,23)16-4-2-3-15(9-16)17(21)19-11-14-5-8-24-12-14/h2-5,8-9,12-13,18H,6-7,10-11H2,1H3,(H,19,21)/t13-/m1/s1
• InChIKey: OQCIDDYLWUCAHX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(2R)-2-methylpiperazin-1-ylsulfonyl]-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33179456
• LogD (pH = 7.4): 1.2200419
• Log P: 1.4865068
• Molar Refractivity: 98.877 cm^3
• Polarizability: 38.56354 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.03
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4