3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C13H18N2O5S — CID 102694638

IUPAC3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18N2O5S/c1-14-5-7-15(8-6-14)21(18,19)12-4-3-10(13(16)17)9-11(12)20-2/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyIULIXRORMSOWIA-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.33
Rot. Bonds4

About 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 102694638) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID102694638
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18N2O5S/c1-14-5-7-15(8-6-14)21(18,19)12-4-3-10(13(16)17)9-11(12)20-2/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyIULIXRORMSOWIA-UHFFFAOYSA-N
XLogP0.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 13458385
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
1-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817974
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 3982835
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99966830
4-(dicyclopropylsulfamoyl)-3-methoxybenzoic acid
CID 136570730
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 102694638) is 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is IULIXRORMSOWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-14-5-7-15(8-6-14)21(18,19)12-4-3-10(13(16)17)9-11(12)20-2/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102694638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).