N-[3-(methylsulfanyl)propyl]-3-{[(3S)-piperidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 844778
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(N[C@@H]1CNCCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H25N3O3S2/c1-23-10-4-9-18-16(20)13-5-2-7-15(11-13)24(21,22)19-14-6-3-8-17-12-14/h2,5,7,11,14,17,19H,3-4,6,8-10,12H2,1H3,(H,18,20)/t14-/m0/s1
• InChIKey: UWKSTITWVMGPRX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0419538
• LogD (pH = 7.4): -0.5575202
• Log P: 0.66824263
• Molar Refractivity: 98.8606 cm^3
• Polarizability: 38.88626 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: 1.39
• LOG S: -3.1
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7