ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate

C20H22N2O5S — CID 4933964

IUPACethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-19(24)13-12-18(23)21-16-8-10-17(11-9-16)28(25,26)22-20-14(2)6-5-7-15(20)3/h5-13,22H,4H2,1-3H3,(H,21,23)
InChIKeySJARGOPPAZXGOL-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.16
Rot. Bonds7

About ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate (PubChem CID 4933964) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
PubChem CID4933964
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-19(24)13-12-18(23)21-16-8-10-17(11-9-16)28(25,26)22-20-14(2)6-5-7-15(20)3/h5-13,22H,4H2,1-3H3,(H,21,23)
InChIKeySJARGOPPAZXGOL-UHFFFAOYSA-N
XLogP3.16
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4934055
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 55865615
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958972
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-methylbenzamide
CID 4933955
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-(2-ethoxyethoxy)benzamide
CID 17112658
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate (CID 4933964) is ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The InChIKey is SJARGOPPAZXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-19(24)13-12-18(23)21-16-8-10-17(11-9-16)28(25,26)22-20-14(2)6-5-7-15(20)3/h5-13,22H,4H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 4933964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).