N-[3-(methylsulfanyl)propyl]-3-[(oxan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 684210
• Molecular Formular: C16H24N2O4S2
• Molecular Mass: 372.50276
• Monoisotopic Mass: 372.11774926
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)NC1CCCOC1
• InChI: InChI=1S/C16H24N2O4S2/c1-23-10-4-8-17-16(19)13-5-2-7-15(11-13)24(20,21)18-14-6-3-9-22-12-14/h2,5,7,11,14,18H,3-4,6,8-10,12H2,1H3,(H,17,19)
• InChIKey: WNKWPFFNSZAJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• Synonyms: N-[3-(methylthio)propyl]-3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3040776
• LogD (pH = 7.4): 1.3027833
• Log P: 1.3040943
• Molar Refractivity: 97.1797 cm^3
• Polarizability: 38.07686 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.07
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7