1-(5-methoxy-2-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase ID: 678958
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(ccc1C)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-10-5-6-11(20-3)9-12(10)15-13(17)14-7-8-16(2)21(4,18)19/h5-6,9H,7-8H2,1-4H3,(H2,14,15,17)
• InChIKey: JIMAIOYQGZQMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-2-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC Traditional name: 1-(5-methoxy-2-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• Synonyms: N-[2-({[(5-methoxy-2-methylphenyl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.281491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1974145
• LogD (pH = 7.4): 0.19741397
• Log P: 0.19741452
• Molar Refractivity: 81.8901 cm^3
• Polarizability: 31.53349 Å^3
• Polar Surface Area: 87.74 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: 1.7
• LOG S: -2.95
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5