3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

C12H15NO5S — CID 81444540

IUPAC3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)N(C)C
InChIInChI=1S/C12H15NO5S/c1-8-9(12(15)16)5-4-6-10(8)19(17,18)7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyOSRFBMXPNCBIIZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.56
Rot. Bonds4

About 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (PubChem CID 81444540) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
PubChem CID81444540
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)N(C)C
InChIInChI=1S/C12H15NO5S/c1-8-9(12(15)16)5-4-6-10(8)19(17,18)7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyOSRFBMXPNCBIIZ-UHFFFAOYSA-N
XLogP0.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81437169
2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81444439
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (CID 81444540) is 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The InChIKey is OSRFBMXPNCBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8-9(12(15)16)5-4-6-10(8)19(17,18)7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 81444540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).