N-[2-(oxan-2-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide

• ChemBase ID: 712535
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NCCC2OCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NCCC1CCCCO1
• InChI: InChI=1S/C18H27N3O4S/c22-18(20-8-7-16-5-1-2-13-25-16)15-4-3-6-17(14-15)26(23,24)21-11-9-19-10-12-21/h3-4,6,14,16,19H,1-2,5,7-13H2,(H,20,22)
• InChIKey: YGOFBIKZGSUEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(oxan-2-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(oxan-2-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide
• Synonyms: 3-(piperazin-1-ylsulfonyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1735107
• LogD (pH = 7.4): 0.2895433
• Log P: 0.48813415
• Molar Refractivity: 100.4609 cm^3
• Polarizability: 39.4904 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.9
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5