3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C22H22N4O2S — CID 31992064

IUPAC3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCc1cnc2c(S(=O)(=O)N3CCN(Cc4cccc(C#N)c4)CC3)cccc2c1
InChIInChI=1S/C22H22N4O2S/c1-17-12-20-6-3-7-21(22(20)24-15-17)29(27,28)26-10-8-25(9-11-26)16-19-5-2-4-18(13-19)14-23/h2-7,12-13,15H,8-11,16H2,1H3
InChIKeyUKZLVQQWQRJBAZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.92
Rot. Bonds4

About 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile

3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 31992064) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID31992064
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCc1cnc2c(S(=O)(=O)N3CCN(Cc4cccc(C#N)c4)CC3)cccc2c1
InChIInChI=1S/C22H22N4O2S/c1-17-12-20-6-3-7-21(22(20)24-15-17)29(27,28)26-10-8-25(9-11-26)16-19-5-2-4-18(13-19)14-23/h2-7,12-13,15H,8-11,16H2,1H3
InChIKeyUKZLVQQWQRJBAZ-UHFFFAOYSA-N
XLogP2.92
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 31992064) is 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile is Cc1cnc2c(S(=O)(=O)N3CCN(Cc4cccc(C#N)c4)CC3)cccc2c1.
What is the InChIKey of 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is UKZLVQQWQRJBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-17-12-20-6-3-7-21(22(20)24-15-17)29(27,28)26-10-8-25(9-11-26)16-19-5-2-4-18(13-19)14-23/h2-7,12-13,15H,8-11,16H2,1H3.
What are the key properties of 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 406.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31992064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).