5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C22H26N4O4S — CID 27757457

IUPAC5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-16-19(17(2)24-22(28)20(16)14-23)8-9-21(27)25-10-12-26(13-11-25)31(29,30)15-18-6-4-3-5-7-18/h3-7H,8-13,15H2,1-2H3,(H,24,28)
InChIKeySNNAOHUPQVIZQS-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.47
Rot. Bonds6

About 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 27757457) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID27757457
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S/c1-16-19(17(2)24-22(28)20(16)14-23)8-9-21(27)25-10-12-26(13-11-25)31(29,30)15-18-6-4-3-5-7-18/h3-7H,8-13,15H2,1-2H3,(H,24,28)
InChIKeySNNAOHUPQVIZQS-UHFFFAOYSA-N
XLogP1.47
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 27757457) is 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is SNNAOHUPQVIZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-16-19(17(2)24-22(28)20(16)14-23)8-9-21(27)25-10-12-26(13-11-25)31(29,30)15-18-6-4-3-5-7-18/h3-7H,8-13,15H2,1-2H3,(H,24,28).
What are the key properties of 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 442.54 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 27757457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).