3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea

• ChemBase ID: 834503
• Molecular Formular: C15H20ClN3O3S
• Molecular Mass: 357.8556
• Monoisotopic Mass: 357.0913902
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(C2=CCCCC2)C)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H20ClN3O3S/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(23(17,21)22)7-8-13(14)16/h5,7-10H,2-4,6H2,1H3,(H2,17,21,22)(H2,18,19,20)
• InChIKey: QTJAGUXJVWYWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• Synonyms: 4-chloro-3-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.561443
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5143614
• LogD (pH = 7.4): 2.5117507
• Log P: 2.5143948
• Molar Refractivity: 92.3939 cm^3
• Polarizability: 35.491993 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.22
• LOG S: -3.71
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4