4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate

C17H18N4O7S — CID 71596028

IUPAC4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1
InChIInChI=1S/C17H18N4O7S/c1-4-28-14(22)11-5-6-12(15(23)27-3)13(9-11)29(25,26)21-17(24)20-16-18-8-7-10(2)19-16/h5-9H,4H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyOFQRIIGWFVWDFA-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.26
Rot. Bonds6

About 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate

4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 71596028) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
PubChem CID71596028
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1
InChIInChI=1S/C17H18N4O7S/c1-4-28-14(22)11-5-6-12(15(23)27-3)13(9-11)29(25,26)21-17(24)20-16-18-8-7-10(2)19-16/h5-9H,4H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyOFQRIIGWFVWDFA-UHFFFAOYSA-N
XLogP1.26
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate (CID 71596028) is 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is OFQRIIGWFVWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-4-28-14(22)11-5-6-12(15(23)27-3)13(9-11)29(25,26)21-17(24)20-16-18-8-7-10(2)19-16/h5-9H,4H2,1-3H3,(H2,18,19,20,21,24).
What are the key properties of 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate?
4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 422.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 71596028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).