N-[3-(methylsulfanyl)propyl]-3-sulfamoylbenzamide

• ChemBase ID: 846415
• Molecular Formular: C11H16N2O3S2
• Molecular Mass: 288.38634
• Monoisotopic Mass: 288.06023438
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCSC)ccc1)N
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H16N2O3S2/c1-17-7-3-6-13-11(14)9-4-2-5-10(8-9)18(12,15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H2,12,15,16)
• InChIKey: APYRDPIKVTUOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-3-sulfamoylbenzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-3-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.936436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66181505
• LogD (pH = 7.4): 0.66071224
• Log P: 0.6618293
• Molar Refractivity: 74.0283 cm^3
• Polarizability: 28.905872 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -1.95
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6