ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate

C18H20N4O5S — CID 2139713

IUPACethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H20N4O5S/c1-4-27-17(24)10-9-16(23)21-14-5-7-15(8-6-14)28(25,26)22-18-19-12(2)11-13(3)20-18/h5-11H,4H2,1-3H3,(H,21,23)(H,19,20,22)/b10-9+
InChIKeyOEMMRJFFDYFHFU-MDZDMXLPSA-N
MW404.45 g/mol
LogP1.95
Rot. Bonds7

About ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate

ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (PubChem CID 2139713) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
PubChem CID2139713
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Nameethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H20N4O5S/c1-4-27-17(24)10-9-16(23)21-14-5-7-15(8-6-14)28(25,26)22-18-19-12(2)11-13(3)20-18/h5-11H,4H2,1-3H3,(H,21,23)(H,19,20,22)/b10-9+
InChIKeyOEMMRJFFDYFHFU-MDZDMXLPSA-N
XLogP1.95
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (CID 2139713) is ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The InChIKey is OEMMRJFFDYFHFU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-4-27-17(24)10-9-16(23)21-14-5-7-15(8-6-14)28(25,26)22-18-19-12(2)11-13(3)20-18/h5-11H,4H2,1-3H3,(H,21,23)(H,19,20,22)/b10-9+.
What are the key properties of ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate has a molecular weight of 404.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 2139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).