4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile

C20H24N3O3S+ — CID 8800455

IUPAC4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-16-3-8-19(26-2)20(13-16)27(24,25)23-11-9-22(10-12-23)15-18-6-4-17(14-21)5-7-18/h3-8,13H,9-12,15H2,1-2H3/p+1
InChIKeyQIDWTXUMZBKUIU-UHFFFAOYSA-O
MW386.50 g/mol
LogP0.96
Rot. Bonds5

About 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile

4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 8800455) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
PubChem CID8800455
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-16-3-8-19(26-2)20(13-16)27(24,25)23-11-9-22(10-12-23)15-18-6-4-17(14-21)5-7-18/h3-8,13H,9-12,15H2,1-2H3/p+1
InChIKeyQIDWTXUMZBKUIU-UHFFFAOYSA-O
XLogP0.96
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185375
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile (CID 8800455) is 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile is COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is QIDWTXUMZBKUIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-16-3-8-19(26-2)20(13-16)27(24,25)23-11-9-22(10-12-23)15-18-6-4-17(14-21)5-7-18/h3-8,13H,9-12,15H2,1-2H3/p+1.
What are the key properties of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile?
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).