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

C17H18N4O6S — CID 54783018

IUPACethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C17H18N4O6S/c1-3-27-17(23)9-8-15(22)20-12-4-6-13(7-5-12)28(24,25)21-14-10-16(26-2)19-11-18-14/h4-11H,3H2,1-2H3,(H,20,22)(H,18,19,21)/b9-8+
InChIKeyAMIONHSFWDTEOE-CMDGGOBGSA-N
MW406.42 g/mol
LogP1.34
Rot. Bonds8

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

ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (PubChem CID 54783018) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
PubChem CID54783018
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Nameethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C17H18N4O6S/c1-3-27-17(23)9-8-15(22)20-12-4-6-13(7-5-12)28(24,25)21-14-10-16(26-2)19-11-18-14/h4-11H,3H2,1-2H3,(H,20,22)(H,18,19,21)/b9-8+
InChIKeyAMIONHSFWDTEOE-CMDGGOBGSA-N
XLogP1.34
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 4933964
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
2-(2,5-dimethylphenoxy)-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 54782870
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 5165415
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (CID 54783018) is ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1.
What is the InChIKey of ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The InChIKey is AMIONHSFWDTEOE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-3-27-17(23)9-8-15(22)20-12-4-6-13(7-5-12)28(24,25)21-14-10-16(26-2)19-11-18-14/h4-11H,3H2,1-2H3,(H,20,22)(H,18,19,21)/b9-8+.
What are the key properties of ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate has a molecular weight of 406.42 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 54783018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).