2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid

C13H15NO5S — CID 81444439

IUPAC2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
SMILESC=CCNC(=O)CS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H15NO5S/c1-3-7-14-12(15)8-20(18,19)11-6-4-5-10(9(11)2)13(16)17/h3-6H,1,7-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyFQKIWZOGMFANSG-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.77
Rot. Bonds6

About 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid

2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid (PubChem CID 81444439) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
PubChem CID81444439
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
SMILESC=CCNC(=O)CS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H15NO5S/c1-3-7-14-12(15)8-20(18,19)11-6-4-5-10(9(11)2)13(16)17/h3-6H,1,7-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyFQKIWZOGMFANSG-UHFFFAOYSA-N
XLogP0.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81437169
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CID 81426865
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
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CID 115923567
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685
2-(3-amino-2-methylphenyl)sulfonyl-N-ethylacetamide
CID 81190734
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-prop-2-enylacetamide
CID 39083697
2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 61486233

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid (CID 81444439) is 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid is C=CCNC(=O)CS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is FQKIWZOGMFANSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-7-14-12(15)8-20(18,19)11-6-4-5-10(9(11)2)13(16)17/h3-6H,1,7-8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid?
2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 81444439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).