5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

C12H15NO5S — CID 43140723

IUPAC5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCCNC(=O)CS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-3-13-11(14)7-19(17,18)9-5-4-8(2)10(6-9)12(15)16/h4-6H,3,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJUHVFLBKLYJPAT-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.60
Rot. Bonds5

About 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (PubChem CID 43140723) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
PubChem CID43140723
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCCNC(=O)CS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-3-13-11(14)7-19(17,18)9-5-4-8(2)10(6-9)12(15)16/h4-6H,3,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJUHVFLBKLYJPAT-UHFFFAOYSA-N
XLogP0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
2-(3,4-dimethylphenyl)sulfonyl-N-propylacetamide
CID 47218356
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140612
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
CID 43140834
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
CID 65479461

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (CID 43140723) is 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is CCNC(=O)CS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The InChIKey is JUHVFLBKLYJPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-13-11(14)7-19(17,18)9-5-4-8(2)10(6-9)12(15)16/h4-6H,3,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 43140723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).