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

C22H25N5O5S — CID 15982393

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29)
InChIKeyPRVVDXMDRTTWIS-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.80
Rot. Bonds6

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

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15982393) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15982393
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29)
InChIKeyPRVVDXMDRTTWIS-UHFFFAOYSA-N
XLogP1.80
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15982393) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is PRVVDXMDRTTWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).