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

C17H18N4O5S — CID 1106563

IUPACmethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H18N4O5S/c1-11-10-12(2)19-17(18-11)21-27(24,25)14-6-4-13(5-7-14)20-15(22)8-9-16(23)26-3/h4-10H,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyLMTDWVLFOAUVPL-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.56
Rot. Bonds6

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

methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (PubChem CID 1106563) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
PubChem CID1106563
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Namemethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H18N4O5S/c1-11-10-12(2)19-17(18-11)21-27(24,25)14-6-4-13(5-7-14)20-15(22)8-9-16(23)26-3/h4-10H,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyLMTDWVLFOAUVPL-UHFFFAOYSA-N
XLogP1.56
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.56
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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Related Compounds

CID 66855
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CID 168167
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CID 728482
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CID 617853
CID 617853
CID 5762148
CID 5762148
CID 1116436
CID 1116436
CID 1559712
CID 1559712
CID 473359
CID 473359
CID 76625
CID 76625
CID 1116832
CID 1116832
CID 54592310
CID 54592310
CID 659982
CID 659982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate (CID 1106563) is methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
The InChIKey is LMTDWVLFOAUVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-11-10-12(2)19-17(18-11)21-27(24,25)14-6-4-13(5-7-14)20-15(22)8-9-16(23)26-3/h4-10H,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate?
methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate has a molecular weight of 390.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 1106563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).