ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate

C15H19N3O5S — CID 8811884

IUPACethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C15H19N3O5S/c1-5-23-15(19)11(9-16)10-17-13-8-12(6-7-14(13)22-4)24(20,21)18(2)3/h6-8,10,17H,5H2,1-4H3/b11-10+
InChIKeyOQOUTODVHPALJY-ZHACJKMWSA-N
MW353.40 g/mol
LogP1.33
Rot. Bonds7

About ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate

ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate (PubChem CID 8811884) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
PubChem CID8811884
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Nameethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C15H19N3O5S/c1-5-23-15(19)11(9-16)10-17-13-8-12(6-7-14(13)22-4)24(20,21)18(2)3/h6-8,10,17H,5H2,1-4H3/b11-10+
InChIKeyOQOUTODVHPALJY-ZHACJKMWSA-N
XLogP1.33
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate (CID 8811884) is ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N(C)C)ccc1OC.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate?
The InChIKey is OQOUTODVHPALJY-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-5-23-15(19)11(9-16)10-17-13-8-12(6-7-14(13)22-4)24(20,21)18(2)3/h6-8,10,17H,5H2,1-4H3/b11-10+.
What are the key properties of ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate has a molecular weight of 353.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate is sourced from PubChem (CID 8811884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).