4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate

C13H17ClN2O4S — CID 2429373

IUPAC4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)12-9-10(13(17)18)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyKZKNPBSOLMZWIJ-UHFFFAOYSA-N
MW332.81 g/mol
LogP-1.39
Rot. Bonds4

About 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate

4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate (PubChem CID 2429373) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate
PubChem CID2429373
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)12-9-10(13(17)18)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyKZKNPBSOLMZWIJ-UHFFFAOYSA-N
XLogP-1.39
TPSA81.95 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 ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate?
The IUPAC name of 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate (CID 2429373) is 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate.
What is the SMILES notation for 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate?
The canonical SMILES for 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate is CC[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate?
The InChIKey is KZKNPBSOLMZWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)12-9-10(13(17)18)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate?
4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate has a molecular weight of 332.81 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2429373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).