4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid

C16H18N4O7S — CID 3122824

IUPAC4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)nc(OC)n1
InChIInChI=1S/C16H18N4O7S/c1-26-14-9-12(18-16(19-14)27-2)20-28(24,25)11-5-3-10(4-6-11)17-13(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,17,21)(H,22,23)(H,18,19,20)
InChIKeyVZBXLXMWJDBEBY-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.10
Rot. Bonds9

About 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid

4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid (PubChem CID 3122824) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid
PubChem CID3122824
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)nc(OC)n1
InChIInChI=1S/C16H18N4O7S/c1-26-14-9-12(18-16(19-14)27-2)20-28(24,25)11-5-3-10(4-6-11)17-13(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,17,21)(H,22,23)(H,18,19,20)
InChIKeyVZBXLXMWJDBEBY-UHFFFAOYSA-N
XLogP1.10
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid (CID 3122824) is 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid is COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)nc(OC)n1.
What is the InChIKey of 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is VZBXLXMWJDBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-26-14-9-12(18-16(19-14)27-2)20-28(24,25)11-5-3-10(4-6-11)17-13(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,17,21)(H,22,23)(H,18,19,20).
What are the key properties of 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid?
4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 410.41 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3122824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).