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

C18H20N2O6S — CID 8943342

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-5-4-6-15(11-13)19-17(21)12-26-18(22)14-7-9-16(10-8-14)27(23,24)20(2)25-3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyPJKYFWZZBOVPCI-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.97
Rot. Bonds7

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

[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8943342) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8943342
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-5-4-6-15(11-13)19-17(21)12-26-18(22)14-7-9-16(10-8-14)27(23,24)20(2)25-3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyPJKYFWZZBOVPCI-UHFFFAOYSA-N
XLogP1.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(2-methoxyanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943438
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 166207634
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(3-acetylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317196
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8943342) is [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is PJKYFWZZBOVPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-5-4-6-15(11-13)19-17(21)12-26-18(22)14-7-9-16(10-8-14)27(23,24)20(2)25-3/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 392.43 g/mol, XLogP of 1.97, 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] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8943342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).