3-(2-chloro-5-sulfamoylphenyl)-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase ID: 747256
• Molecular Formular: C14H21ClN4O4S
• Molecular Mass: 376.85894
• Monoisotopic Mass: 376.09720385
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCN2CCOCC2)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NCCCN1CCOCC1
• InChI: InChI=1S/C14H21ClN4O4S/c15-12-3-2-11(24(16,21)22)10-13(12)18-14(20)17-4-1-5-19-6-8-23-9-7-19/h2-3,10H,1,4-9H2,(H2,16,21,22)(H2,17,18,20)
• InChIKey: LULBYZCCOLMEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-sulfamoylphenyl)-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC Traditional name: 3-(2-chloro-5-sulfamoylphenyl)-1-[3-(morpholin-4-yl)propyl]urea
• Synonyms: 4-chloro-3-({[(3-morpholin-4-ylpropyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.30583
• LogD (pH = 7.4): 0.03245779
• Log P: 0.17126597
• Molar Refractivity: 93.4161 cm^3
• Polarizability: 36.1809 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.62
• LOG S: -2.73
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6