[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

C20H22N2O5S — CID 7828442

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-11-21-28(25,26)17-9-7-16(8-10-17)20(24)27-13-19(23)22-18-12-14(2)5-6-15(18)3/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyBYZHHVDFKKCOSJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.56
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828442) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828442
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-11-21-28(25,26)17-9-7-16(8-10-17)20(24)27-13-19(23)22-18-12-14(2)5-6-15(18)3/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyBYZHHVDFKKCOSJ-UHFFFAOYSA-N
XLogP2.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
CID 42330839
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828428
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8641654
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 9479644
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828442) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is BYZHHVDFKKCOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-11-21-28(25,26)17-9-7-16(8-10-17)20(24)27-13-19(23)22-18-12-14(2)5-6-15(18)3/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,23).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).