1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea

• ChemBase ID: 743397
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2cnccc2)C2CCCCC2)ccc1)N
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c20-27(25,26)18-10-4-7-16(12-18)22-19(24)23(17-8-2-1-3-9-17)14-15-6-5-11-21-13-15/h4-7,10-13,17H,1-3,8-9,14H2,(H,22,24)(H2,20,25,26)
• InChIKey: FRBVEUPIUFECAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea
• IUPAC Traditional name: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea
• Synonyms: 3-({[cyclohexyl(pyridin-3-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.164636
• LogD (pH = 7.4): 2.2350419
• Log P: 2.2368648
• Molar Refractivity: 105.0189 cm^3
• Polarizability: 40.64688 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.72
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5