3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C20H23N3O4S — CID 9435691

IUPAC3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-26-19-7-6-18(13-20(19)27-2)28(24,25)23-10-8-22(9-11-23)15-17-5-3-4-16(12-17)14-21/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyIAZUCIAILLQUOQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.08
Rot. Bonds6

About 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 9435691) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID9435691
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-26-19-7-6-18(13-20(19)27-2)28(24,25)23-10-8-22(9-11-23)15-17-5-3-4-16(12-17)14-21/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyIAZUCIAILLQUOQ-UHFFFAOYSA-N
XLogP2.08
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8802430
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 9435691) is 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1OC.
What is the InChIKey of 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is IAZUCIAILLQUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-26-19-7-6-18(13-20(19)27-2)28(24,25)23-10-8-22(9-11-23)15-17-5-3-4-16(12-17)14-21/h3-7,12-13H,8-11,15H2,1-2H3.
What are the key properties of 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 401.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9435691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).