N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 324984
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](Cc2ccccc2)CO)cc(c1C)C)N
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-12-8-15(10-17(13(12)2)25(19,23)24)18(22)20-16(11-21)9-14-6-4-3-5-7-14/h3-8,10,16,21H,9,11H2,1-2H3,(H,20,22)(H2,19,23,24)/t16-/m0/s1
• InChIKey: PHCWILAWNDMXCQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-[(1S)-1-benzyl-2-hydroxyethyl]-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.063227
• LogD (pH = 7.4): 2.0625944
• Log P: 2.063235
• Molar Refractivity: 97.6035 cm^3
• Polarizability: 37.721226 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -3.4
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6