[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate

C24H24N2O7S — CID 36698413

IUPAC[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O7S/c1-17-11-13-19(14-12-17)33-22-10-5-4-9-21(22)25-23(27)16-32-24(28)18-7-6-8-20(15-18)34(29,30)26(2)31-3/h4-15H,16H2,1-3H3,(H,25,27)
InChIKeyVNLAXLJCBUYMJR-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.76
Rot. Bonds9

About [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 36698413) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID36698413
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O7S/c1-17-11-13-19(14-12-17)33-22-10-5-4-9-21(22)25-23(27)16-32-24(28)18-7-6-8-20(15-18)34(29,30)26(2)31-3/h4-15H,16H2,1-3H3,(H,25,27)
InChIKeyVNLAXLJCBUYMJR-UHFFFAOYSA-N
XLogP3.76
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-(2-methoxyanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943438
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 35623092
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 26890892
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943342
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
CID 71863645
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604550

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate (CID 36698413) is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)c1.
What is the InChIKey of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is VNLAXLJCBUYMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-17-11-13-19(14-12-17)33-22-10-5-4-9-21(22)25-23(27)16-32-24(28)18-7-6-8-20(15-18)34(29,30)26(2)31-3/h4-15H,16H2,1-3H3,(H,25,27).
What are the key properties of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 484.53 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 36698413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).