1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium

C21H29N2O5S+ — CID 8816552

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-16-5-7-19(27-3)21(13-16)29(24,25)23-11-9-22(10-12-23)15-17-6-8-18(26-2)20(14-17)28-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyFYNIVTUBCYMQRJ-UHFFFAOYSA-O
MW421.54 g/mol
LogP1.11
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium

1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 8816552) has the molecular formula C21H29N2O5S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID8816552
Molecular FormulaC21H29N2O5S+
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-16-5-7-19(27-3)21(13-16)29(24,25)23-11-9-22(10-12-23)15-17-6-8-18(26-2)20(14-17)28-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyFYNIVTUBCYMQRJ-UHFFFAOYSA-O
XLogP1.11
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8800455
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185375
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium (CID 8816552) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium is COc1ccc(C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is FYNIVTUBCYMQRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O5S/c1-16-5-7-19(27-3)21(13-16)29(24,25)23-11-9-22(10-12-23)15-17-6-8-18(26-2)20(14-17)28-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 421.54 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 8816552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).