1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium

C21H29N2O3S+ — CID 9037095

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeySIKJTRLYADMCMF-UHFFFAOYSA-O
MW389.54 g/mol
LogP1.71
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium

1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium (PubChem CID 9037095) 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-methoxy-5-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
PubChem CID9037095
Molecular FormulaC21H29N2O3S+
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeySIKJTRLYADMCMF-UHFFFAOYSA-O
XLogP1.71
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185375
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
CID 8694162
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8800455
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium (CID 9037095) is 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium is COc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is SIKJTRLYADMCMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 389.54 g/mol, XLogP of 1.71, 5 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-methoxy-5-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 9037095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).