3-(1,4-diazepane-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 485247
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C16H25N3O3S2/c1-23-12-4-8-18-16(20)14-5-2-6-15(13-14)24(21,22)19-10-3-7-17-9-11-19/h2,5-6,13,17H,3-4,7-12H2,1H3,(H,18,20)
• InChIKey: KSMARKRUKNFPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8272077
• LogD (pH = 7.4): -0.093183964
• Log P: 0.6332128
• Molar Refractivity: 99.4425 cm^3
• Polarizability: 38.8861 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.28
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6