N-[3-(methylsulfanyl)propyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide

• ChemBase ID: 715957
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(NC1CCNCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)NC1CCNCC1
• InChI: InChI=1S/C16H25N3O3S2/c1-23-11-3-8-18-16(20)13-4-2-5-15(12-13)24(21,22)19-14-6-9-17-10-7-14/h2,4-5,12,14,17,19H,3,6-11H2,1H3,(H,18,20)
• InChIKey: KAXPNIPMVLXOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide
• Synonyms: N-[3-(methylthio)propyl]-3-[(piperidin-4-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668102
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6885645
• LogD (pH = 7.4): -1.9701875
• Log P: -0.04167802
• Molar Refractivity: 99.0814 cm^3
• Polarizability: 38.88627 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -3.05
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7