dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate

C21H22N2O6S — CID 25146089

IUPACdimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H22N2O6S/c1-28-20(24)13-8-17(21(25)29-2)15-22-18-9-11-19(12-10-18)30(26,27)23-14-16-6-4-3-5-7-16/h3-13,15,22-23H,14H2,1-2H3/b13-8+,17-15-
InChIKeyJKDBCWOSMKECSC-AULHHWSNSA-N
MW430.48 g/mol
LogP2.36
Rot. Bonds9

About dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate (PubChem CID 25146089) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate
PubChem CID25146089
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namedimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H22N2O6S/c1-28-20(24)13-8-17(21(25)29-2)15-22-18-9-11-19(12-10-18)30(26,27)23-14-16-6-4-3-5-7-16/h3-13,15,22-23H,14H2,1-2H3/b13-8+,17-15-
InChIKeyJKDBCWOSMKECSC-AULHHWSNSA-N
XLogP2.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate
CID 25146285
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
CID 3313953
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
4-(benzylsulfamoyl)benzoate
CID 4743721
3-[4-(benzylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 5176366
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate (CID 25146089) is dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate is COC(=O)/C=C/C(=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The InChIKey is JKDBCWOSMKECSC-AULHHWSNSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-28-20(24)13-8-17(21(25)29-2)15-22-18-9-11-19(12-10-18)30(26,27)23-14-16-6-4-3-5-7-16/h3-13,15,22-23H,14H2,1-2H3/b13-8+,17-15-.
What are the key properties of dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate has a molecular weight of 430.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate is sourced from PubChem (CID 25146089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).