1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium

C17H27N2O2S+ — CID 8691169

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H26N2O2S/c1-14(2)7-8-18-9-11-19(12-10-18)22(20,21)17-6-5-15(3)16(4)13-17/h5-7,13H,8-12H2,1-4H3/p+1
InChIKeyGNZLKMDMMSYZHT-UHFFFAOYSA-O
MW323.48 g/mol
LogP1.16
Rot. Bonds4

About 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium

1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium (PubChem CID 8691169) has the molecular formula C17H27N2O2S+ and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
PubChem CID8691169
Molecular FormulaC17H27N2O2S+
Molecular Weight323.48 g/mol
Exact Mass323.18
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H26N2O2S/c1-14(2)7-8-18-9-11-19(12-10-18)22(20,21)17-6-5-15(3)16(4)13-17/h5-7,13H,8-12H2,1-4H3/p+1
InChIKeyGNZLKMDMMSYZHT-UHFFFAOYSA-O
XLogP1.16
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8680890
1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
CID 8597936
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8621688
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691099
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium (CID 8691169) is 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium is CC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The InChIKey is GNZLKMDMMSYZHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2S/c1-14(2)7-8-18-9-11-19(12-10-18)22(20,21)17-6-5-15(3)16(4)13-17/h5-7,13H,8-12H2,1-4H3/p+1.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium has a molecular weight of 323.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium is sourced from PubChem (CID 8691169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).