N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide

C26H32N4O4S — CID 90644279

IUPACN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCC
InChIInChI=1S/C26H32N4O4S/c1-3-8-23-22(24(31)9-4-2)16-21(17-27)25(28-23)30-14-12-20(13-15-30)26(32)29-35(33,34)18-19-10-6-5-7-11-19/h5-7,10-11,16,20H,3-4,8-9,12-15,18H2,1-2H3,(H,29,32)
InChIKeyXEJKJRFUFIJWBT-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.75
Rot. Bonds10

About N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide

N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 90644279) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID90644279
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCC
InChIInChI=1S/C26H32N4O4S/c1-3-8-23-22(24(31)9-4-2)16-21(17-27)25(28-23)30-14-12-20(13-15-30)26(32)29-35(33,34)18-19-10-6-5-7-11-19/h5-7,10-11,16,20H,3-4,8-9,12-15,18H2,1-2H3,(H,29,32)
InChIKeyXEJKJRFUFIJWBT-UHFFFAOYSA-N
XLogP3.75
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide (CID 90644279) is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCC.
What is the InChIKey of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is XEJKJRFUFIJWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-8-23-22(24(31)9-4-2)16-21(17-27)25(28-23)30-14-12-20(13-15-30)26(32)29-35(33,34)18-19-10-6-5-7-11-19/h5-7,10-11,16,20H,3-4,8-9,12-15,18H2,1-2H3,(H,29,32).
What are the key properties of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide?
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 90644279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).