2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

C12H13Cl2NO5S — CID 43323433

IUPAC2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXCCNSSBOVCHFJ-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.99
Rot. Bonds5

About 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (PubChem CID 43323433) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
PubChem CID43323433
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXCCNSSBOVCHFJ-UHFFFAOYSA-N
XLogP1.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (CID 43323433) is 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is CC(C)NC(=O)CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is BXCCNSSBOVCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-6(2)15-11(16)5-21(19,20)10-3-7(12(17)18)8(13)4-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).