1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase ID: 340079
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2CCOCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCN1CCOCC1
• InChI: InChI=1S/C14H22N4O4S/c1-23(20,21)17-13-4-2-3-12(11-13)16-14(19)15-5-6-18-7-9-22-10-8-18/h2-4,11,17H,5-10H2,1H3,(H2,15,16,19)
• InChIKey: VHLHFSZEMGAGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea
• Synonyms: N-[3-({[(2-morpholin-4-ylethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4824705
• LogD (pH = 7.4): -0.7538529
• Log P: -0.72563004
• Molar Refractivity: 88.2712 cm^3
• Polarizability: 34.26145 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -3.13
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5