4-{[(2R)-2-hydroxypropyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 431990
• Molecular Formular: C14H22N2O4S2
• Molecular Mass: 346.46548
• Monoisotopic Mass: 346.10209919
• SMILES: S(=O)(=O)(NC[C@H](O)C)c1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)S(=O)(=O)NC[C@H](O)C
• InChI: InChI=1S/C14H22N2O4S2/c1-11(17)10-16-22(19,20)13-6-4-12(5-7-13)14(18)15-8-3-9-21-2/h4-7,11,16-17H,3,8-10H2,1-2H3,(H,15,18)/t11-/m1/s1
• InChIKey: SJMWZVUXHQQYAK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-2-hydroxypropyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 4-{[(2R)-2-hydroxypropyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 4-({[(2R)-2-hydroxypropyl]amino}sulfonyl)-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61196256
• LogD (pH = 7.4): 0.61073875
• Log P: 0.61197835
• Molar Refractivity: 89.6361 cm^3
• Polarizability: 35.059036 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.5
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8