4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C21H25N3O4S — CID 8802430

IUPAC4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-16-12-20(27-2)21(28-3)13-18(16)15-23-8-10-24(11-9-23)29(25,26)19-6-4-17(14-22)5-7-19/h4-7,12-13H,8-11,15H2,1-3H3
InChIKeyXBGZYFBQNCNEDR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.39
Rot. Bonds6

About 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 8802430) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID8802430
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-16-12-20(27-2)21(28-3)13-18(16)15-23-8-10-24(11-9-23)29(25,26)19-6-4-17(14-22)5-7-19/h4-7,12-13H,8-11,15H2,1-3H3
InChIKeyXBGZYFBQNCNEDR-UHFFFAOYSA-N
XLogP2.39
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
4-[4-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55473353

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 8802430) is 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is COc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is XBGZYFBQNCNEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16-12-20(27-2)21(28-3)13-18(16)15-23-8-10-24(11-9-23)29(25,26)19-6-4-17(14-22)5-7-19/h4-7,12-13H,8-11,15H2,1-3H3.
What are the key properties of 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 415.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 8802430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).