methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate

C11H14N2O5S — CID 71146069

IUPACmethyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(C)cc1S(N)(=O)=O
InChIInChI=1S/C11H14N2O5S/c1-7-3-4-8(9(5-7)19(12,16)17)13-10(14)6-11(15)18-2/h3-5H,6H2,1-2H3,(H,13,14)(H2,12,16,17)
InChIKeyVCRRIDPZVZGRSB-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.14
Rot. Bonds4

About methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate

methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate (PubChem CID 71146069) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
PubChem CID71146069
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Namemethyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(C)cc1S(N)(=O)=O
InChIInChI=1S/C11H14N2O5S/c1-7-3-4-8(9(5-7)19(12,16)17)13-10(14)6-11(15)18-2/h3-5H,6H2,1-2H3,(H,13,14)(H2,12,16,17)
InChIKeyVCRRIDPZVZGRSB-UHFFFAOYSA-N
XLogP0.14
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide
CID 58339512
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
4-chloro-N-(4-methoxy-2-sulfamoylphenyl)butanamide
CID 15908218
2-cyano-N-(4-methyl-2-methylsulfonylphenyl)acetamide
CID 168523802
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
N-(2,4-dimethylphenyl)-3-sulfamoylpropanamide
CID 167944439
methyl 2-[(2-hydroxy-4-methylphenyl)sulfamoyl]acetate
CID 54952049
methyl 2-(2,4-dimethylanilino)acetate
CID 28564487
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
methyl 2-[(2-bromo-4-methylphenyl)sulfamoyl]acetate
CID 61359151
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 141023535

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate (CID 71146069) is methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(C)cc1S(N)(=O)=O.
What is the InChIKey of methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate?
The InChIKey is VCRRIDPZVZGRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7-3-4-8(9(5-7)19(12,16)17)13-10(14)6-11(15)18-2/h3-5H,6H2,1-2H3,(H,13,14)(H2,12,16,17).
What are the key properties of methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate?
methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate has a molecular weight of 286.31 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate is sourced from PubChem (CID 71146069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).