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

C22H22ClF3N2O5S — CID 16525033

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H22ClF3N2O5S/c23-18-8-7-17(34(31,32)28-9-2-1-3-10-28)13-19(18)27-20(29)14-33-21(30)12-15-5-4-6-16(11-15)22(24,25)26/h4-8,11,13H,1-3,9-10,12,14H2,(H,27,29)
InChIKeyLSFKHJMPCNRGFR-UHFFFAOYSA-N
MW518.94 g/mol
LogP4.26
Rot. Bonds7

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

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 16525033) has the molecular formula C22H22ClF3N2O5S and a molecular weight of 518.94 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID16525033
Molecular FormulaC22H22ClF3N2O5S
Molecular Weight518.94 g/mol
Exact Mass518.09
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H22ClF3N2O5S/c23-18-8-7-17(34(31,32)28-9-2-1-3-10-28)13-19(18)27-20(29)14-33-21(30)12-15-5-4-6-16(11-15)22(24,25)26/h4-8,11,13H,1-3,9-10,12,14H2,(H,27,29)
InChIKeyLSFKHJMPCNRGFR-UHFFFAOYSA-N
XLogP4.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3273063
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822825
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 16525033) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is LSFKHJMPCNRGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5S/c23-18-8-7-17(34(31,32)28-9-2-1-3-10-28)13-19(18)27-20(29)14-33-21(30)12-15-5-4-6-16(11-15)22(24,25)26/h4-8,11,13H,1-3,9-10,12,14H2,(H,27,29).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 518.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 16525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).