1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

C13H21N2O4S+ — CID 6952496

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C13H20N2O4S/c1-14-6-8-15(9-7-14)20(16,17)11-4-5-12(18-2)13(10-11)19-3/h4-5,10H,6-9H2,1-3H3/p+1
InChIKeyQJOSJAJYIAVDBH-UHFFFAOYSA-O
MW301.39 g/mol
LogP-0.78
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (PubChem CID 6952496) has the molecular formula C13H21N2O4S+ and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
PubChem CID6952496
Molecular FormulaC13H21N2O4S+
Molecular Weight301.39 g/mol
Exact Mass301.12
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C13H20N2O4S/c1-14-6-8-15(9-7-14)20(16,17)11-4-5-12(18-2)13(10-11)19-3/h4-5,10H,6-9H2,1-3H3/p+1
InChIKeyQJOSJAJYIAVDBH-UHFFFAOYSA-O
XLogP-0.78
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 7366109
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (CID 6952496) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The InChIKey is QJOSJAJYIAVDBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O4S/c1-14-6-8-15(9-7-14)20(16,17)11-4-5-12(18-2)13(10-11)19-3/h4-5,10H,6-9H2,1-3H3/p+1.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium has a molecular weight of 301.39 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is sourced from PubChem (CID 6952496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).