[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate

C20H22N2O5S — CID 8673240

IUPAC[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5S/c1-3-4-13-20(24)27-15-19(23)21-16-9-8-12-18(14-16)28(25,26)22(2)17-10-6-5-7-11-17/h4-14H,3,15H2,1-2H3,(H,21,23)/b13-4+
InChIKeyWKUJGHGKFRMLTF-YIXHJXPBSA-N
MW402.47 g/mol
LogP2.96
Rot. Bonds8

About [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate

[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673240) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673240
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5S/c1-3-4-13-20(24)27-15-19(23)21-16-9-8-12-18(14-16)28(25,26)22(2)17-10-6-5-7-11-17/h4-14H,3,15H2,1-2H3,(H,21,23)/b13-4+
InChIKeyWKUJGHGKFRMLTF-YIXHJXPBSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] propanoate
CID 7851108
2-(2-ethoxyphenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 30601573
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
2-(4-fluorophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 42989226
2-(3-fluorophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 26896390
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097503
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815
2-ethoxy-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 18075070
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8930825

Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate (CID 8673240) is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is WKUJGHGKFRMLTF-YIXHJXPBSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-4-13-20(24)27-15-19(23)21-16-9-8-12-18(14-16)28(25,26)22(2)17-10-6-5-7-11-17/h4-14H,3,15H2,1-2H3,(H,21,23)/b13-4+.
What are the key properties of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate?
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).