2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

C13H17NO5S — CID 81230078

IUPAC2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)CS(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-13(2,12(16)17)20(18)8-11(15)14-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWQILUMZJVQVSBI-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (PubChem CID 81230078) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
PubChem CID81230078
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)CS(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-13(2,12(16)17)20(18)8-11(15)14-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWQILUMZJVQVSBI-UHFFFAOYSA-N
XLogP1.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfinyl-N-(3-methoxyphenyl)acetamide
CID 63793167
3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 64915166
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
N-(3-methoxyphenyl)-3-oxopropanamide;tungsten
CID 155694701
cobalt(2+);bis(2-(3-methoxyanilino)-2-oxoethanethiolate)
CID 6100941
3-[(3-methoxyphenyl)carbamoyloxy]-2,2-dimethylpropanoic acid
CID 134087382
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
N-[3-(3-methoxyanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18154986
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (CID 81230078) is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid is COc1cccc(NC(=O)CS(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The InChIKey is WQILUMZJVQVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,12(16)17)20(18)8-11(15)14-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 81230078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).