N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 863601
• Molecular Formular: C14H22N2O4S2
• Molecular Mass: 346.46548
• Monoisotopic Mass: 346.10209919
• SMILES: S(=O)(=O)(NC(CO)C)c1cc(C(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)S(=O)(=O)NC(CO)C
• InChI: InChI=1S/C14H22N2O4S2/c1-3-21-8-7-15-14(18)12-5-4-6-13(9-12)22(19,20)16-11(2)10-17/h4-6,9,11,16-17H,3,7-8,10H2,1-2H3,(H,15,18)
• InChIKey: TYCFMUOKCFFONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide
• Synonyms: N-[2-(ethylthio)ethyl]-3-{[(2-hydroxy-1-methylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86758
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6491245
• LogD (pH = 7.4): 0.6478326
• Log P: 0.64914113
• Molar Refractivity: 89.7225 cm^3
• Polarizability: 35.059868 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: 1.13
• LOG S: -2.69
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8