[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate

C25H24N2O5S — CID 2610490

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
SMILESC=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H24N2O5S/c1-2-16-26-24(28)19-32-25(29)21-12-9-15-23(17-21)33(30,31)27(22-13-7-4-8-14-22)18-20-10-5-3-6-11-20/h2-15,17H,1,16,18-19H2,(H,26,28)
InChIKeyYLCPNRXWYZHEFF-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.54
Rot. Bonds10

About [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate (PubChem CID 2610490) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
PubChem CID2610490
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
SMILESC=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H24N2O5S/c1-2-16-26-24(28)19-32-25(29)21-12-9-15-23(17-21)33(30,31)27(22-13-7-4-8-14-22)18-20-10-5-3-6-11-20/h2-15,17H,1,16,18-19H2,(H,26,28)
InChIKeyYLCPNRXWYZHEFF-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610488
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610500
[2-(diethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 40919367
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 98418866
[2-(cyclopropylamino)-2-oxoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598669
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579521
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598663
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530671

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate (CID 2610490) is [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate is C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YLCPNRXWYZHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-16-26-24(28)19-32-25(29)21-12-9-15-23(17-21)33(30,31)27(22-13-7-4-8-14-22)18-20-10-5-3-6-11-20/h2-15,17H,1,16,18-19H2,(H,26,28).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate has a molecular weight of 464.54 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2610490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).