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

C24H28N4O4S — CID 44555026

IUPACN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C24H28N4O4S/c1-3-7-22(29)21-14-20(15-25)23(26-17(21)2)28-12-10-19(11-13-28)24(30)27-33(31,32)16-18-8-5-4-6-9-18/h4-6,8-9,14,19H,3,7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyKJISXCXUAKYGDC-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.11
Rot. Bonds8

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

N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 44555026) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID44555026
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIInChI=1S/C24H28N4O4S/c1-3-7-22(29)21-14-20(15-25)23(26-17(21)2)28-12-10-19(11-13-28)24(30)27-33(31,32)16-18-8-5-4-6-9-18/h4-6,8-9,14,19H,3,7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyKJISXCXUAKYGDC-UHFFFAOYSA-N
XLogP3.11
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.11
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-methyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide (CID 44555026) is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C.
What is the InChIKey of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is KJISXCXUAKYGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-3-7-22(29)21-14-20(15-25)23(26-17(21)2)28-12-10-19(11-13-28)24(30)27-33(31,32)16-18-8-5-4-6-9-18/h4-6,8-9,14,19H,3,7,10-13,16H2,1-2H3,(H,27,30).
What are the key properties of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide?
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.11, 8 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-methyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 44555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).