2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl](2H8)piperazin-1-yl}ethan-1-ol; 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-5,5-difluoro-6-hydroxyoctanoic acid

• ChemBase ID: 176394
• Molecular Formular: C37H50ClF2N3O8S
• Molecular Mass: 770.3230064
• Monoisotopic Mass: 769.2975207
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)Cl)CCCN1CCN(CC1)CCO.[C@@H]1(CCC(C(CCCC(=O)O)(F)F)O)[C@H](C(=O)C[C@H]1O)CCC(=O)O
• Canonical SMILES: OC(=O)CCCC(C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O)O)(F)F.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN3OS.C16H24F2O7/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;17-16(18,7-1-2-14(22)23)13(21)5-3-9-10(4-6-15(24)25)12(20)8-11(9)19/h1-2,4-7,16,26H,3,8-15H2;9-11,13,19,21H,1-8H2,(H,22,23)(H,24,25)/t;9-,10-,11-,13?/m.1/s1
• InChIKey: PZKHDDVZBLGJRD-PWZAQMKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl](^2H₈)piperazin-1-yl}ethan-1-ol; 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-5,5-difluoro-6-hydroxyoctanoic acid
• IUPAC Traditional name: 2-{4-[3-(2-chlorophenothiazin-10-yl)propyl](^2H₈)piperazin-1-yl}ethanol; 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-5,5-difluoro-6-hydroxyoctanoic acid
• Synonyms: N-(2-Ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)acetamide 2-Sulfonic Acid Sodium Salt; Pethoxamid Sulfonic Acid Sodium Salt

Database IDs

• PubChem SID: 164232304
• PubChem CID: 71751538

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0448196
• LogD (pH = 7.4): 2.8195775
• Log P: 3.6920178
• Molar Refractivity: 116.0987 cm^3
• Polarizability: 44.746113 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P292500

A metabolite of Pethoxamid, a herbicide.