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

C20H23N3O3S — CID 8800456

IUPAC4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(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
InChIKeyQIDWTXUMZBKUIU-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.38
Rot. Bonds5

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

4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 8800456) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID8800456
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(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
InChIKeyQIDWTXUMZBKUIU-UHFFFAOYSA-N
XLogP2.38
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8800455
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8802430

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 8800456) is 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is QIDWTXUMZBKUIU-UHFFFAOYSA-N. 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.
What are the key properties of 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8800456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).