1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase ID: 710823
• Molecular Formular: C10H15ClN4O3S
• Molecular Mass: 306.7691
• Monoisotopic Mass: 306.05533904
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(nccc1)Cl)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C10H15ClN4O3S/c1-15(19(2,17)18)7-6-13-10(16)14-8-4-3-5-12-9(8)11/h3-5H,6-7H2,1-2H3,(H2,13,14,16)
• InChIKey: LAKJDHKZTPKXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• Synonyms: N-[2-({[(2-chloropyridin-3-yl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.370799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55179185
• LogD (pH = 7.4): -0.5518304
• Log P: -0.5517862
• Molar Refractivity: 74.0949 cm^3
• Polarizability: 28.396067 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.99
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4