[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

C19H22N2O6S — CID 7973554

IUPAC[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22N2O6S/c1-13-6-5-7-15(10-13)20-18(22)12-27-19(23)14-8-9-16(26-4)17(11-14)28(24,25)21(2)3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyHOMCMNSAWWIRGE-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.05
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973554) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973554
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22N2O6S/c1-13-6-5-7-15(10-13)20-18(22)12-27-19(23)14-8-9-16(26-4)17(11-14)28(24,25)21(2)3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyHOMCMNSAWWIRGE-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973222
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973553
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943342
[2-oxo-2-(propylamino)ethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973353
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-(butylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973340
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199427
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973554) is [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is HOMCMNSAWWIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-6-5-7-15(10-13)20-18(22)12-27-19(23)14-8-9-16(26-4)17(11-14)28(24,25)21(2)3/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 406.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).