1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide

C24H27ClN4O4S — CID 44610518

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C
InChIInChI=1S/C24H27ClN4O4S/c1-3-6-22(30)20-13-19(14-26)23(27-16(20)2)29-11-9-17(10-12-29)24(31)28-34(32,33)15-18-7-4-5-8-21(18)25/h4-5,7-8,13,17H,3,6,9-12,15H2,1-2H3,(H,28,31)
InChIKeyXSMLKZSDIOCRAB-UHFFFAOYSA-N
MW503.02 g/mol
LogP3.76
Rot. Bonds8

About 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 44610518) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID44610518
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C
InChIInChI=1S/C24H27ClN4O4S/c1-3-6-22(30)20-13-19(14-26)23(27-16(20)2)29-11-9-17(10-12-29)24(31)28-34(32,33)15-18-7-4-5-8-21(18)25/h4-5,7-8,13,17H,3,6,9-12,15H2,1-2H3,(H,28,31)
InChIKeyXSMLKZSDIOCRAB-UHFFFAOYSA-N
XLogP3.76
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 44610518) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is XSMLKZSDIOCRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-3-6-22(30)20-13-19(14-26)23(27-16(20)2)29-11-9-17(10-12-29)24(31)28-34(32,33)15-18-7-4-5-8-21(18)25/h4-5,7-8,13,17H,3,6,9-12,15H2,1-2H3,(H,28,31).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 503.02 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 44610518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).