2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid

C13H17ClN2O4S — CID 2339313

IUPAC2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyFJDYPIZFPSVWCA-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.36
Rot. Bonds4

About 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid

2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 2339313) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID2339313
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyFJDYPIZFPSVWCA-UHFFFAOYSA-N
XLogP1.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid (CID 2339313) is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is FJDYPIZFPSVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid?
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 332.81 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2339313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).