ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate

C20H22N2O6S — CID 3367532

IUPACethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-27-17-9-5-16(6-10-17)22-29(25,26)18-11-7-15(8-12-18)21-19(23)13-14-20(24)28-4-2/h5-14,22H,3-4H2,1-2H3,(H,21,23)
InChIKeyRSBIIMGVXWBXON-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.94
Rot. Bonds9

About ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate (PubChem CID 3367532) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
PubChem CID3367532
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-27-17-9-5-16(6-10-17)22-29(25,26)18-11-7-15(8-12-18)21-19(23)13-14-20(24)28-4-2/h5-14,22H,3-4H2,1-2H3,(H,21,23)
InChIKeyRSBIIMGVXWBXON-UHFFFAOYSA-N
XLogP2.94
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167768510
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 4933964
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227042
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
CID 72747886
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate (CID 3367532) is ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The InChIKey is RSBIIMGVXWBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-27-17-9-5-16(6-10-17)22-29(25,26)18-11-7-15(8-12-18)21-19(23)13-14-20(24)28-4-2/h5-14,22H,3-4H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 3367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).