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

C21H23N5O5S — CID 11712235

IUPACethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C
InChIInChI=1S/C21H23N5O5S/c1-3-31-20(27)18-13-16(14-22)19(23-15(18)2)25-9-11-26(12-10-25)21(28)24-32(29,30)17-7-5-4-6-8-17/h4-8,13H,3,9-12H2,1-2H3,(H,24,28)
InChIKeyHZWVJSZPVJHIRF-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 11712235) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID11712235
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C
InChIInChI=1S/C21H23N5O5S/c1-3-31-20(27)18-13-16(14-22)19(23-15(18)2)25-9-11-26(12-10-25)21(28)24-32(29,30)17-7-5-4-6-8-17/h4-8,13H,3,9-12H2,1-2H3,(H,24,28)
InChIKeyHZWVJSZPVJHIRF-UHFFFAOYSA-N
XLogP1.66
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.66
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-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 11712235) is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is HZWVJSZPVJHIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-3-31-20(27)18-13-16(14-22)19(23-15(18)2)25-9-11-26(12-10-25)21(28)24-32(29,30)17-7-5-4-6-8-17/h4-8,13H,3,9-12H2,1-2H3,(H,24,28).
What are the key properties of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 1.66, 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-methylpyridine-3-carboxylate is sourced from PubChem (CID 11712235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).