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

C21H29N2O4S+ — CID 9191483

IUPAC1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C21H28N2O4S/c1-16-5-7-19(26-3)18(13-16)15-22-9-11-23(12-10-22)28(24,25)21-14-17(2)6-8-20(21)27-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyWMSMAHBNPZCOND-UHFFFAOYSA-O
MW405.54 g/mol
LogP1.41
Rot. Bonds6

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

1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 9191483) has the molecular formula C21H29N2O4S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID9191483
Molecular FormulaC21H29N2O4S+
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C21H28N2O4S/c1-16-5-7-19(26-3)18(13-16)15-22-9-11-23(12-10-22)28(24,25)21-14-17(2)6-8-20(21)27-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyWMSMAHBNPZCOND-UHFFFAOYSA-O
XLogP1.41
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8800455
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium (CID 9191483) is 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium is COc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is WMSMAHBNPZCOND-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O4S/c1-16-5-7-19(26-3)18(13-16)15-22-9-11-23(12-10-22)28(24,25)21-14-17(2)6-8-20(21)27-4/h5-8,13-14H,9-12,15H2,1-4H3/p+1.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium?
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 405.54 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 9191483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).