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

C21H20F3N5O5S — CID 11684912

IUPACethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O5S/c1-2-34-19(30)16-12-14(13-25)18(26-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)27-35(32,33)15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,27,31)
InChIKeyRVOZZBFXTUFWAQ-UHFFFAOYSA-N
MW511.48 g/mol
LogP2.37
Rot. Bonds5

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

ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 11684912) has the molecular formula C21H20F3N5O5S and a molecular weight of 511.48 g/mol. Its IUPAC name is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID11684912
Molecular FormulaC21H20F3N5O5S
Molecular Weight511.48 g/mol
Exact Mass511.11
IUPAC Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O5S/c1-2-34-19(30)16-12-14(13-25)18(26-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)27-35(32,33)15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,27,31)
InChIKeyRVOZZBFXTUFWAQ-UHFFFAOYSA-N
XLogP2.37
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 11684912) is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is RVOZZBFXTUFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O5S/c1-2-34-19(30)16-12-14(13-25)18(26-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)27-35(32,33)15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,27,31).
What are the key properties of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11684912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).