ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate

C12H13N3O4S — CID 41386505

IUPACethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-2-19-12(16)9(7-13)8-15-10-3-5-11(6-4-10)20(14,17)18/h3-6,8,15H,2H2,1H3,(H2,14,17,18)/b9-8-
InChIKeyVTXOOSYQVDFFAU-HJWRWDBZSA-N
MW295.32 g/mol
LogP0.72
Rot. Bonds5

About ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate

ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate (PubChem CID 41386505) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
PubChem CID41386505
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Nameethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-2-19-12(16)9(7-13)8-15-10-3-5-11(6-4-10)20(14,17)18/h3-6,8,15H,2H2,1H3,(H2,14,17,18)/b9-8-
InChIKeyVTXOOSYQVDFFAU-HJWRWDBZSA-N
XLogP0.72
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8812502
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate (CID 41386505) is ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate?
The InChIKey is VTXOOSYQVDFFAU-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-19-12(16)9(7-13)8-15-10-3-5-11(6-4-10)20(14,17)18/h3-6,8,15H,2H2,1H3,(H2,14,17,18)/b9-8-.
What are the key properties of ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate?
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate has a molecular weight of 295.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate is sourced from PubChem (CID 41386505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).