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

• ChemBase ID: 741477
• Molecular Formular: C15H23N3O5S2
• Molecular Mass: 389.49022
• Monoisotopic Mass: 389.10791285
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1cc(C(=O)NCCS(=O)(=O)C)ccc1
• Canonical SMILES: C[C@H]1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O5S2/c1-12-11-18(8-6-16-12)25(22,23)14-5-3-4-13(10-14)15(19)17-7-9-24(2,20)21/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,17,19)/t12-/m1/s1
• InChIKey: NOICCFQYQBUZQQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-3-[(3R)-3-methylpiperazin-1-ylsulfonyl]benzamide
• Synonyms: 3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}-N-[2-(methylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994141
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.081566
• LogD (pH = 7.4): -1.5705627
• Log P: -1.3387157
• Molar Refractivity: 95.226 cm^3
• Polarizability: 38.247322 Å^3
• Polar Surface Area: 112.65 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: -0.23
• LOG S: -3.15
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5