3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid

C19H22N2O6S — CID 2052084

IUPAC3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-26-16-6-7-18(17(13-16)27-2)28(24,25)21-10-8-20(9-11-21)15-5-3-4-14(12-15)19(22)23/h3-7,12-13H,8-11H2,1-2H3,(H,22,23)
InChIKeyUTLYLFWXUJYPEV-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.91
Rot. Bonds6

About 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid

3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid (PubChem CID 2052084) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
PubChem CID2052084
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-26-16-6-7-18(17(13-16)27-2)28(24,25)21-10-8-20(9-11-21)15-5-3-4-14(12-15)19(22)23/h3-7,12-13H,8-11H2,1-2H3,(H,22,23)
InChIKeyUTLYLFWXUJYPEV-UHFFFAOYSA-N
XLogP1.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817974
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 110364631
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxybenzoic acid
CID 4741945
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid (CID 2052084) is 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid is COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)c(OC)c1.
What is the InChIKey of 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The InChIKey is UTLYLFWXUJYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-26-16-6-7-18(17(13-16)27-2)28(24,25)21-10-8-20(9-11-21)15-5-3-4-14(12-15)19(22)23/h3-7,12-13H,8-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid?
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 2052084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).