3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea

• ChemBase ID: 405342
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC2CN(c3c(C)cccc3)CC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O3S/c1-14-5-2-3-8-18(14)23-10-9-15(13-23)12-21-19(24)22-16-6-4-7-17(11-16)27(20,25)26/h2-8,11,15H,9-10,12-13H2,1H3,(H2,20,25,26)(H2,21,22,24)
• InChIKey: WPFLBAAWKDOQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea
• Synonyms: 3-{[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0746765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9749923
• LogD (pH = 7.4): 2.1916268
• Log P: 2.196054
• Molar Refractivity: 107.7613 cm^3
• Polarizability: 40.76841 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -3.19
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5