ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C22H24ClN5O5S — CID 68913927

IUPACethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C22H24ClN5O5S/c1-3-33-21(29)19-12-15(13-24)20(25-14(19)2)28-10-8-17(9-11-28)26-22(30)27-34(31,32)18-6-4-16(23)5-7-18/h4-7,12,17H,3,8-11H2,1-2H3,(H2,26,27,30)
InChIKeyKVFVNZJNEHTWDB-UHFFFAOYSA-N
MW505.98 g/mol
LogP2.75
Rot. Bonds6

About ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 68913927) has the molecular formula C22H24ClN5O5S and a molecular weight of 505.98 g/mol. Its IUPAC name is ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID68913927
Molecular FormulaC22H24ClN5O5S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Nameethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C22H24ClN5O5S/c1-3-33-21(29)19-12-15(13-24)20(25-14(19)2)28-10-8-17(9-11-28)26-22(30)27-34(31,32)18-6-4-16(23)5-7-18/h4-7,12,17H,3,8-11H2,1-2H3,(H2,26,27,30)
InChIKeyKVFVNZJNEHTWDB-UHFFFAOYSA-N
XLogP2.75
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 68913927) is ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is KVFVNZJNEHTWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5S/c1-3-33-21(29)19-12-15(13-24)20(25-14(19)2)28-10-8-17(9-11-28)26-22(30)27-34(31,32)18-6-4-16(23)5-7-18/h4-7,12,17H,3,8-11H2,1-2H3,(H2,26,27,30).
What are the key properties of ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 505.98 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 68913927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).