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

C14H20N2O4S — CID 63611082

IUPAC4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCN1C
InChIInChI=1S/C14H20N2O4S/c1-3-12-10-16(9-8-15(12)2)21(19,20)13-6-4-11(5-7-13)14(17)18/h4-7,12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeySBTKZXWSZTXHEF-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.10
Rot. Bonds4

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

4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 63611082) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID63611082
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCN1C
InChIInChI=1S/C14H20N2O4S/c1-3-12-10-16(9-8-15(12)2)21(19,20)13-6-4-11(5-7-13)14(17)18/h4-7,12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeySBTKZXWSZTXHEF-UHFFFAOYSA-N
XLogP1.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanol
CID 63615234
2-[4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 63621930
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620570
5-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63616386
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 63603562
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 63611082) is 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid is CCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCN1C.
What is the InChIKey of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is SBTKZXWSZTXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-12-10-16(9-8-15(12)2)21(19,20)13-6-4-11(5-7-13)14(17)18/h4-7,12H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid?
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 63611082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).