3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid

C11H11Cl2NO5S — CID 62900058

IUPAC3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H11Cl2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(12)3-6(9(8)13)11(16)17/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17)
InChIKeyLTYHBECECYACBI-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.73
Rot. Bonds5

About 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid

3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid (PubChem CID 62900058) has the molecular formula C11H11Cl2NO5S and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
PubChem CID62900058
Molecular FormulaC11H11Cl2NO5S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H11Cl2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(12)3-6(9(8)13)11(16)17/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17)
InChIKeyLTYHBECECYACBI-UHFFFAOYSA-N
XLogP1.73
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic 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

3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
CID 62901964
2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid (CID 62900058) is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid is CCC(C(N)=O)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
The InChIKey is LTYHBECECYACBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(12)3-6(9(8)13)11(16)17/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid?
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid has a molecular weight of 340.18 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid is sourced from PubChem (CID 62900058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).