4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide

• ChemBase ID: 5052
• Molecular Formular: C19H18ClF3N2O5S
• Molecular Mass: 478.8698296
• Monoisotopic Mass: 478.05770503
• SMILES: FC(F)(F)C(O)(C)C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c1ccc(cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)C(C(F)(F)F)(O)C)C
• InChI: InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
• InChIKey: DTDZLJHKVNTQGZ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide
• Synonyms: 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE; AZD7545

Database IDs

• CAS Number: 252017-04-2
• PubChem SID: 99443874; 160968483
• PubChem CID: 16741245

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.443756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.850349
• LogD (pH = 7.4): 2.8464975
• Log P: 2.8503983
• Molar Refractivity: 109.7407 cm^3
• Polarizability: 41.491722 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -5.09
• Solubility (Water): 3.92e-03 g/l

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

DrugBank - DB07403

Drug information: experimental