1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine

C21H32N2O3S — CID 113073201

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCC2=CCCCC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-17-15-20(26-3)21(16-18(17)2)27(24,25)23-13-11-22(12-14-23)10-9-19-7-5-4-6-8-19/h7,15-16H,4-6,8-14H2,1-3H3
InChIKeyYHOBGLVKXGLMTR-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine

1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 113073201) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
PubChem CID113073201
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCC2=CCCCC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-17-15-20(26-3)21(16-18(17)2)27(24,25)23-13-11-22(12-14-23)10-9-19-7-5-4-6-8-19/h7,15-16H,4-6,8-14H2,1-3H3
InChIKeyYHOBGLVKXGLMTR-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 113073220
1-[2-(cyclohexen-1-yl)ethyl]-4-ethylsulfonylpiperazine
CID 113073175
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-(5-chlorothiophen-2-yl)sulfonyl-4-[2-(cyclohexen-1-yl)ethyl]piperazine
CID 113073206
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine (CID 113073201) is 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CCC2=CCCCC2)CC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is YHOBGLVKXGLMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-17-15-20(26-3)21(16-18(17)2)27(24,25)23-13-11-22(12-14-23)10-9-19-7-5-4-6-8-19/h7,15-16H,4-6,8-14H2,1-3H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 392.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113073201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).