5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

C12H13ClFNO5S — CID 43309816

IUPAC5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H13ClFNO5S/c1-3-15(2)10(16)6-21(19,20)9-5-7(13)4-8(11(9)14)12(17)18/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyCJCZVWUNSZXPRV-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.43
Rot. Bonds5

About 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43309816) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
PubChem CID43309816
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H13ClFNO5S/c1-3-15(2)10(16)6-21(19,20)9-5-7(13)4-8(11(9)14)12(17)18/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyCJCZVWUNSZXPRV-UHFFFAOYSA-N
XLogP1.43
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 103101580

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (CID 43309816) is 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is CCN(C)C(=O)CS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is CJCZVWUNSZXPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-3-15(2)10(16)6-21(19,20)9-5-7(13)4-8(11(9)14)12(17)18/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 337.76 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43309816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).