1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium

C21H29N2O3S+ — CID 8694162

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
SMILESCOc1ccc(CC[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-17-4-5-18(2)21(16-17)27(24,25)23-14-12-22(13-15-23)11-10-19-6-8-20(26-3)9-7-19/h4-9,16H,10-15H2,1-3H3/p+1
InChIKeyUNIQVQHIQRKZPI-UHFFFAOYSA-O
MW389.54 g/mol
LogP1.44
Rot. Bonds6

About 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium

1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium (PubChem CID 8694162) has the molecular formula C21H29N2O3S+ and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
PubChem CID8694162
Molecular FormulaC21H29N2O3S+
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
SMILESCOc1ccc(CC[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-17-4-5-18(2)21(16-17)27(24,25)23-14-12-22(13-15-23)11-10-19-6-8-20(26-3)9-7-19/h4-9,16H,10-15H2,1-3H3/p+1
InChIKeyUNIQVQHIQRKZPI-UHFFFAOYSA-O
XLogP1.44
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 71903899
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 19684732
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858585
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium (CID 8694162) is 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium is COc1ccc(CC[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium?
The InChIKey is UNIQVQHIQRKZPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3S/c1-17-4-5-18(2)21(16-17)27(24,25)23-14-12-22(13-15-23)11-10-19-6-8-20(26-3)9-7-19/h4-9,16H,10-15H2,1-3H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium has a molecular weight of 389.54 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 8694162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).