ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C21H19ClF3N5O5S — CID 11497605

IUPACethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O5S/c1-2-35-19(31)14-11-13(12-26)18(27-17(14)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)16-6-4-3-5-15(16)22/h3-6,11H,2,7-10H2,1H3,(H,28,32)
InChIKeyMWNQODBRDGOPEN-UHFFFAOYSA-N
MW545.93 g/mol
LogP3.02
Rot. Bonds5

About ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 11497605) has the molecular formula C21H19ClF3N5O5S and a molecular weight of 545.93 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID11497605
Molecular FormulaC21H19ClF3N5O5S
Molecular Weight545.93 g/mol
Exact Mass545.07
IUPAC Nameethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O5S/c1-2-35-19(31)14-11-13(12-26)18(27-17(14)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)16-6-4-3-5-15(16)22/h3-6,11H,2,7-10H2,1H3,(H,28,32)
InChIKeyMWNQODBRDGOPEN-UHFFFAOYSA-N
XLogP3.02
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 11497605) is ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is MWNQODBRDGOPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O5S/c1-2-35-19(31)14-11-13(12-26)18(27-17(14)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)16-6-4-3-5-15(16)22/h3-6,11H,2,7-10H2,1H3,(H,28,32).
What are the key properties of ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 545.93 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-chlorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11497605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).