1-[(1-hydroxycyclohexyl)methyl]-3-(3-methanesulfonamidophenyl)urea

• ChemBase ID: 477812
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2(O)CCCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H23N3O4S/c1-23(21,22)18-13-7-5-6-12(10-13)17-14(19)16-11-15(20)8-3-2-4-9-15/h5-7,10,18,20H,2-4,8-9,11H2,1H3,(H2,16,17,19)
• InChIKey: ZYHJGJRMQSLKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroxycyclohexyl)methyl]-3-(3-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 1-[(1-hydroxycyclohexyl)methyl]-3-(3-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482424
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.50712305
• LogD (pH = 7.4): 0.5039951
• Log P: 0.5071631
• Molar Refractivity: 88.3737 cm^3
• Polarizability: 34.49266 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.46
• LOG S: -2.94
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4