(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate

C26H28Cl2F3N3O6S2 — CID 68700163

IUPAC(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1
InChIInChI=1S/C17H21ClN2O2S.C9H7ClF3NO4S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14;1-18-8(15)6-4-5(10)2-3-7(6)14-19(16,17)9(11,12)13/h7-11,14-15H,2-6H2,1H3,(H,19,21);2-4,14H,1H3/t11-,15+;/m0./s1
InChIKeyFEGYWTLLLDCKDU-OTKFKWBMSA-N
MW670.56 g/mol
LogP7.37
Rot. Bonds5

About (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate

(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate (PubChem CID 68700163) has the molecular formula C26H28Cl2F3N3O6S2 and a molecular weight of 670.56 g/mol. Its IUPAC name is (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate.

Molecular Properties

Compound Name(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
PubChem CID68700163
Molecular FormulaC26H28Cl2F3N3O6S2
Molecular Weight670.56 g/mol
Exact Mass669.07
IUPAC Name(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1
InChIInChI=1S/C17H21ClN2O2S.C9H7ClF3NO4S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14;1-18-8(15)6-4-5(10)2-3-7(6)14-19(16,17)9(11,12)13/h7-11,14-15H,2-6H2,1H3,(H,19,21);2-4,14H,1H3/t11-,15+;/m0./s1
InChIKeyFEGYWTLLLDCKDU-OTKFKWBMSA-N
XLogP7.37
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;hydrochloride
CID 67450795
N-cyclohexyl-4-methyl-5-(3-methylphenyl)-2-oxo-1,3-thiazolidine-3-carboxamide
CID 13284628
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
(4S,5S)-4-methyl-N-(4-methylcyclohexyl)-5-(4-methylphenyl)-2-oxo-1,3-thiazolidine-3-carboxamide
CID 70513523
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
N-[4-chloro-2-(N-cyclohexyloxy-C-propylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91245439
(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4,5-dimethyl-2-oxo-1,3-thiazolidine-3-carboxamide
CID 102062642
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The IUPAC name of (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate (CID 68700163) is (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate.
What is the SMILES notation for (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The canonical SMILES for (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate is COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1.
What is the InChIKey of (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The InChIKey is FEGYWTLLLDCKDU-OTKFKWBMSA-N. The full InChI is InChI=1S/C17H21ClN2O2S.C9H7ClF3NO4S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14;1-18-8(15)6-4-5(10)2-3-7(6)14-19(16,17)9(11,12)13/h7-11,14-15H,2-6H2,1H3,(H,19,21);2-4,14H,1H3/t11-,15+;/m0./s1.
What are the key properties of (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate has a molecular weight of 670.56 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate is sourced from PubChem (CID 68700163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).