[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C16H18N4O7S — CID 2540998

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1
InChIInChI=1S/C16H18N4O7S/c1-17-28(23,24)11-6-4-5-10(7-11)15(22)27-9-12(21)18-16-19-13(25-2)8-14(20-16)26-3/h4-8,17H,9H2,1-3H3,(H,18,19,20,21)
InChIKeyGZUXSWPQCYMLKT-UHFFFAOYSA-N
MW410.41 g/mol
LogP0.20
Rot. Bonds8

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2540998) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2540998
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1
InChIInChI=1S/C16H18N4O7S/c1-17-28(23,24)11-6-4-5-10(7-11)15(22)27-9-12(21)18-16-19-13(25-2)8-14(20-16)26-3/h4-8,17H,9H2,1-3H3,(H,18,19,20,21)
InChIKeyGZUXSWPQCYMLKT-UHFFFAOYSA-N
XLogP0.20
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607642
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2540998) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is GZUXSWPQCYMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-17-28(23,24)11-6-4-5-10(7-11)15(22)27-9-12(21)18-16-19-13(25-2)8-14(20-16)26-3/h4-8,17H,9H2,1-3H3,(H,18,19,20,21).
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 410.41 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2540998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).