1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium

C15H25N2O4S+ — CID 4741964

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C15H24N2O4S/c1-4-22(18,19)17-9-7-16(8-10-17)12-13-5-6-14(20-2)15(11-13)21-3/h5-6,11H,4,7-10,12H2,1-3H3/p+1
InChIKeySFVKDYJVJJSMRI-UHFFFAOYSA-O
MW329.44 g/mol
LogP-0.25
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium

1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium (PubChem CID 4741964) has the molecular formula C15H25N2O4S+ and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
PubChem CID4741964
Molecular FormulaC15H25N2O4S+
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C15H24N2O4S/c1-4-22(18,19)17-9-7-16(8-10-17)12-13-5-6-14(20-2)15(11-13)21-3/h5-6,11H,4,7-10,12H2,1-3H3/p+1
InChIKeySFVKDYJVJJSMRI-UHFFFAOYSA-O
XLogP-0.25
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8872002
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium (CID 4741964) is 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium is CCS(=O)(=O)N1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium?
The InChIKey is SFVKDYJVJJSMRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N2O4S/c1-4-22(18,19)17-9-7-16(8-10-17)12-13-5-6-14(20-2)15(11-13)21-3/h5-6,11H,4,7-10,12H2,1-3H3/p+1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium?
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium has a molecular weight of 329.44 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4741964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).