4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

C13H15ClN2O5S — CID 110708343

IUPAC4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)N(C)CCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClN2O5S/c1-8-12(17)15(2)5-6-16(8)22(20,21)11-7-9(13(18)19)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyHBDXDGMSASDZJA-UHFFFAOYSA-N
MW346.79 g/mol
LogP0.89
Rot. Bonds3

About 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 110708343) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID110708343
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCC1C(=O)N(C)CCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClN2O5S/c1-8-12(17)15(2)5-6-16(8)22(20,21)11-7-9(13(18)19)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyHBDXDGMSASDZJA-UHFFFAOYSA-N
XLogP0.89
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 110708343) is 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is CC1C(=O)N(C)CCN1S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is HBDXDGMSASDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-8-12(17)15(2)5-6-16(8)22(20,21)11-7-9(13(18)19)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 346.79 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 110708343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).