[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate

C20H22N2O5S — CID 9080876

IUPAC[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-7-20(24)27-15-19(23)21-17-10-12-18(13-11-17)28(25,26)22(2)14-16-8-5-4-6-9-16/h3-13H,14-15H2,1-2H3,(H,21,23)/b7-3+
InChIKeyDUXWZFQIBXEESY-XVNBXDOJSA-N
MW402.47 g/mol
LogP2.57
Rot. Bonds8

About [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate

[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 9080876) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID9080876
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-7-20(24)27-15-19(23)21-17-10-12-18(13-11-17)28(25,26)22(2)14-16-8-5-4-6-9-16/h3-13H,14-15H2,1-2H3,(H,21,23)/b7-3+
InChIKeyDUXWZFQIBXEESY-XVNBXDOJSA-N
XLogP2.57
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 ≤ 52.57
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

N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2367802
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
(E)-N-(3-acetamidophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2489006
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3882778
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6107805
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6520380
[4-(3-Phenyl-acryloylamino)-benzenesulfonylamino]-acetic acid
CID 13893031
ethyl (E)-4-[4-[methyl(phenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 1792379
[2-(4-Cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2077902
3-[4-(Azepane-1-sulfonyl)-phenylcarbamoyl]-acrylic acid ethyl ester
CID 2139730

Frequently Asked Questions

What is the IUPAC name of [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate (CID 9080876) is [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is DUXWZFQIBXEESY-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-7-20(24)27-15-19(23)21-17-10-12-18(13-11-17)28(25,26)22(2)14-16-8-5-4-6-9-16/h3-13H,14-15H2,1-2H3,(H,21,23)/b7-3+.
What are the key properties of [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate?
[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 9080876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).