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

C14H23N2O4S+ — CID 4752534

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-5-4-12(10-14(13)20-2)11-15-6-8-16(9-7-15)21(3,17)18/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyCMNMPWOQVUXPJD-UHFFFAOYSA-O
MW315.42 g/mol
LogP-0.64
Rot. Bonds5

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

1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium (PubChem CID 4752534) has the molecular formula C14H23N2O4S+ and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
PubChem CID4752534
Molecular FormulaC14H23N2O4S+
Molecular Weight315.42 g/mol
Exact Mass315.14
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-5-4-12(10-14(13)20-2)11-15-6-8-16(9-7-15)21(3,17)18/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyCMNMPWOQVUXPJD-UHFFFAOYSA-O
XLogP-0.64
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
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
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
[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
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8871443
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium (CID 4752534) is 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium is COc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium?
The InChIKey is CMNMPWOQVUXPJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O4S/c1-19-13-5-4-12(10-14(13)20-2)11-15-6-8-16(9-7-15)21(3,17)18/h4-5,10H,6-9,11H2,1-3H3/p+1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium?
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium has a molecular weight of 315.42 g/mol, XLogP of -0.64, 5 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-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4752534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).