4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

C12H14ClNO5S — CID 43309827

IUPAC4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyDGSZGTVBACGBGP-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.29
Rot. Bonds5

About 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid

4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 43309827) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
PubChem CID43309827
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCCN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyDGSZGTVBACGBGP-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

4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140948
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid (CID 43309827) is 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is CCN(C)C(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is DGSZGTVBACGBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-14(2)11(15)7-20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid?
4-chloro-3-[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 4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).