[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

C20H22N2O5S — CID 8568399

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-12-22-28(25,26)18-10-8-16(9-11-18)20(24)27-14-19(23)21-13-17-7-5-4-6-15(17)2/h3-11,22H,1,12-14H2,2H3,(H,21,23)
InChIKeyAEVYXKMRJCYPIF-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.93
Rot. Bonds9

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8568399) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID8568399
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-12-22-28(25,26)18-10-8-16(9-11-18)20(24)27-14-19(23)21-13-17-7-5-4-6-15(17)2/h3-11,22H,1,12-14H2,2H3,(H,21,23)
InChIKeyAEVYXKMRJCYPIF-UHFFFAOYSA-N
XLogP1.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.93
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-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
CID 55489283
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8641654
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
N-[(2-chlorophenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 26692241
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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 8568399) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2C)cc1.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is AEVYXKMRJCYPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-12-22-28(25,26)18-10-8-16(9-11-18)20(24)27-14-19(23)21-13-17-7-5-4-6-15(17)2/h3-11,22H,1,12-14H2,2H3,(H,21,23).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 402.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8568399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).