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

C24H28N4O4S2 — CID 44610468

IUPACN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC
InChIInChI=1S/C24H28N4O4S2/c1-3-7-21(29)20-14-19(15-25)22(26-24(20)33-2)28-12-10-18(11-13-28)23(30)27-34(31,32)16-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyHTLSHVIBVRTDJO-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.52
Rot. Bonds9

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

N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 44610468) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID44610468
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC
InChIInChI=1S/C24H28N4O4S2/c1-3-7-21(29)20-14-19(15-25)22(26-24(20)33-2)28-12-10-18(11-13-28)23(30)27-34(31,32)16-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyHTLSHVIBVRTDJO-UHFFFAOYSA-N
XLogP3.52
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide (CID 44610468) is N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC.
What is the InChIKey of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is HTLSHVIBVRTDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-7-21(29)20-14-19(15-25)22(26-24(20)33-2)28-12-10-18(11-13-28)23(30)27-34(31,32)16-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,16H2,1-2H3,(H,27,30).
What are the key properties of N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide?
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 44610468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).