[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C18H18N2O6S — CID 2605794

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1
InChIInChI=1S/C18H18N2O6S/c1-12(21)15-8-3-4-9-16(15)20-17(22)11-26-18(23)13-6-5-7-14(10-13)27(24,25)19-2/h3-10,19H,11H2,1-2H3,(H,20,22)
InChIKeyCLKMBOFSEBGESS-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.59
Rot. Bonds7

About [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2605794) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2605794
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1
InChIInChI=1S/C18H18N2O6S/c1-12(21)15-8-3-4-9-16(15)20-17(22)11-26-18(23)13-6-5-7-14(10-13)27(24,25)19-2/h3-10,19H,11H2,1-2H3,(H,20,22)
InChIKeyCLKMBOFSEBGESS-UHFFFAOYSA-N
XLogP1.59
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-acetylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 30104288
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670960
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2540998
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
CID 7975498

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2605794) is [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is CLKMBOFSEBGESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-12(21)15-8-3-4-9-16(15)20-17(22)11-26-18(23)13-6-5-7-14(10-13)27(24,25)19-2/h3-10,19H,11H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 390.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2605794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).