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

C23H27N5O5S — CID 15982392

IUPACethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C23H27N5O5S/c1-3-33-22(29)20-13-18(14-24)21(25-16(20)2)28-11-9-19(10-12-28)26-23(30)27-34(31,32)15-17-7-5-4-6-8-17/h4-8,13,19H,3,9-12,15H2,1-2H3,(H2,26,27,30)
InChIKeyXBDVSNZJEZABEP-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.24
Rot. Bonds7

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

ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15982392) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15982392
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C23H27N5O5S/c1-3-33-22(29)20-13-18(14-24)21(25-16(20)2)28-11-9-19(10-12-28)26-23(30)27-34(31,32)15-17-7-5-4-6-8-17/h4-8,13,19H,3,9-12,15H2,1-2H3,(H2,26,27,30)
InChIKeyXBDVSNZJEZABEP-UHFFFAOYSA-N
XLogP2.24
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15982392) is ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is XBDVSNZJEZABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-3-33-22(29)20-13-18(14-24)21(25-16(20)2)28-11-9-19(10-12-28)26-23(30)27-34(31,32)15-17-7-5-4-6-8-17/h4-8,13,19H,3,9-12,15H2,1-2H3,(H2,26,27,30).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoylamino)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).