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

C22H21ClN4O7S — CID 2472971

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl
InChIInChI=1S/C22H21ClN4O7S/c1-25-19(24)18(20(29)26(2)22(25)31)16(28)12-34-21(30)13-9-10-15(23)17(11-13)35(32,33)27(3)14-7-5-4-6-8-14/h4-11H,12,24H2,1-3H3
InChIKeyDGCVOJUSAJYGCP-UHFFFAOYSA-N
MW520.95 g/mol
LogP1.18
Rot. Bonds7

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2472971) has the molecular formula C22H21ClN4O7S and a molecular weight of 520.95 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2472971
Molecular FormulaC22H21ClN4O7S
Molecular Weight520.95 g/mol
Exact Mass520.08
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl
InChIInChI=1S/C22H21ClN4O7S/c1-25-19(24)18(20(29)26(2)22(25)31)16(28)12-34-21(30)13-9-10-15(23)17(11-13)35(32,33)27(3)14-7-5-4-6-8-14/h4-11H,12,24H2,1-3H3
InChIKeyDGCVOJUSAJYGCP-UHFFFAOYSA-N
XLogP1.18
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 51.18
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] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (CID 2472971) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is DGCVOJUSAJYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O7S/c1-25-19(24)18(20(29)26(2)22(25)31)16(28)12-34-21(30)13-9-10-15(23)17(11-13)35(32,33)27(3)14-7-5-4-6-8-14/h4-11H,12,24H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 520.95 g/mol, XLogP of 1.18, 7 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] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2472971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).