2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

C12H14ClNO5S — CID 43309828

IUPAC2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyGWGZHCSWISHXJO-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.29
Rot. Bonds5

About 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 43309828) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
PubChem CID43309828
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyGWGZHCSWISHXJO-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
CID 70536672
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (CID 43309828) is 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is CCN(C)C(=O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is GWGZHCSWISHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43309828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).