[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C25H23ClN2O5S — CID 2419101

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-16-28(23-15-8-7-14-22(23)26)34(31,32)21-13-9-10-19(17-21)25(30)33-18-24(29)27(2)20-11-5-4-6-12-20/h3-15,17H,1,16,18H2,2H3
InChIKeyNIHPKXRIICVSIG-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.54
Rot. Bonds9

About [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2419101) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2419101
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-16-28(23-15-8-7-14-22(23)26)34(31,32)21-13-9-10-19(17-21)25(30)33-18-24(29)27(2)20-11-5-4-6-12-20/h3-15,17H,1,16,18H2,2H3
InChIKeyNIHPKXRIICVSIG-UHFFFAOYSA-N
XLogP4.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 35836079
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2596034
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610490

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2419101) is [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is NIHPKXRIICVSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-3-16-28(23-15-8-7-14-22(23)26)34(31,32)21-13-9-10-19(17-21)25(30)33-18-24(29)27(2)20-11-5-4-6-12-20/h3-15,17H,1,16,18H2,2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 498.99 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2419101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).