4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile

C20H23N3O3S — CID 113081099

IUPAC4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-15-12-19(26-3)20(13-16(15)2)27(24,25)23-10-8-22(9-11-23)18-6-4-17(14-21)5-7-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyGTUMTUQRUPQLSY-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.69
Rot. Bonds4

About 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile

4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 113081099) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID113081099
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-15-12-19(26-3)20(13-16(15)2)27(24,25)23-10-8-22(9-11-23)18-6-4-17(14-21)5-7-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyGTUMTUQRUPQLSY-UHFFFAOYSA-N
XLogP2.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 16644819
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1294502
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 113081099) is 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is GTUMTUQRUPQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15-12-19(26-3)20(13-16(15)2)27(24,25)23-10-8-22(9-11-23)18-6-4-17(14-21)5-7-18/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 113081099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).