[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C21H26N2O5S — CID 7753772

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14(2)23(5)29(26,27)18-8-6-7-17(12-18)21(25)28-13-20(24)22-19-10-9-15(3)11-16(19)4/h6-12,14H,13H2,1-5H3,(H,22,24)
InChIKeyFCPSSZADMLXHND-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.13
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753772) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753772
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14(2)23(5)29(26,27)18-8-6-7-17(12-18)21(25)28-13-20(24)22-19-10-9-15(3)11-16(19)4/h6-12,14H,13H2,1-5H3,(H,22,24)
InChIKeyFCPSSZADMLXHND-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(3-methoxyanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753749
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753772) is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is FCPSSZADMLXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)23(5)29(26,27)18-8-6-7-17(12-18)21(25)28-13-20(24)22-19-10-9-15(3)11-16(19)4/h6-12,14H,13H2,1-5H3,(H,22,24).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).