1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 719977
• Molecular Formular: C15H24N4O5S
• Molecular Mass: 372.43986
• Monoisotopic Mass: 372.14674089
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)ccc1)N(C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-4-19(13-9-24-10-14(13)20)15(21)16-11-6-5-7-12(8-11)17-25(22,23)18(2)3/h5-8,13-14,17,20H,4,9-10H2,1-3H3,(H,16,21)/t13-,14-/m0/s1
• InChIKey: OPJCWFMTEBBACV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.727366
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.74306417
• LogD (pH = 7.4): -0.7432419
• Log P: -0.74306065
• Molar Refractivity: 94.0982 cm^3
• Polarizability: 36.755398 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.48
• LOG S: -2.81
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 4