[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C23H25F3N2O5S — CID 3910863

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O5S/c1-16-8-9-19(34(31,32)28-10-3-2-4-11-28)14-20(16)27-21(29)15-33-22(30)13-17-6-5-7-18(12-17)23(24,25)26/h5-9,12,14H,2-4,10-11,13,15H2,1H3,(H,27,29)
InChIKeyVROGVPXXMGXJMY-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.91
Rot. Bonds7

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 3910863) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID3910863
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O5S/c1-16-8-9-19(34(31,32)28-10-3-2-4-11-28)14-20(16)27-21(29)15-33-22(30)13-17-6-5-7-18(12-17)23(24,25)26/h5-9,12,14H,2-4,10-11,13,15H2,1H3,(H,27,29)
InChIKeyVROGVPXXMGXJMY-UHFFFAOYSA-N
XLogP3.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3519434
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2572944
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3418260
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylbenzoate
CID 3473129
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 3498913
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 3580644
[2-(5-Morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 3918520
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4039919
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4282973

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 3910863) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is VROGVPXXMGXJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-16-8-9-19(34(31,32)28-10-3-2-4-11-28)14-20(16)27-21(29)15-33-22(30)13-17-6-5-7-18(12-17)23(24,25)26/h5-9,12,14H,2-4,10-11,13,15H2,1H3,(H,27,29).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 498.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 3910863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).