[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate

C23H24N4O7S — CID 2366086

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C23H24N4O7S/c1-4-27(16-10-6-5-7-11-16)35(32,33)17-12-8-9-15(13-17)22(30)34-14-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h5-13H,4,14,24H2,1-3H3
InChIKeyBGFNNVBSLFCJOS-UHFFFAOYSA-N
MW500.53 g/mol
LogP0.92
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2366086) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2366086
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C23H24N4O7S/c1-4-27(16-10-6-5-7-11-16)35(32,33)17-12-8-9-15(13-17)22(30)34-14-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h5-13H,4,14,24H2,1-3H3
InChIKeyBGFNNVBSLFCJOS-UHFFFAOYSA-N
XLogP0.92
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 2366086) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is BGFNNVBSLFCJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-4-27(16-10-6-5-7-11-16)35(32,33)17-12-8-9-15(13-17)22(30)34-14-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h5-13H,4,14,24H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 500.53 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2366086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).