[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C23H24N4O8S — CID 2117701

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1
InChIInChI=1S/C23H24N4O8S/c1-25-20(24)19(21(29)26(2)23(25)31)18(28)13-35-22(30)14-6-5-7-17(12-14)36(32,33)27(3)15-8-10-16(34-4)11-9-15/h5-12H,13,24H2,1-4H3
InChIKeyNFQXSLZZSRHKQV-UHFFFAOYSA-N
MW516.53 g/mol
LogP0.54
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2117701) has the molecular formula C23H24N4O8S and a molecular weight of 516.53 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2117701
Molecular FormulaC23H24N4O8S
Molecular Weight516.53 g/mol
Exact Mass516.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1
InChIInChI=1S/C23H24N4O8S/c1-25-20(24)19(21(29)26(2)23(25)31)18(28)13-35-22(30)14-6-5-7-17(12-14)36(32,33)27(3)15-8-10-16(34-4)11-9-15/h5-12H,13,24H2,1-4H3
InChIKeyNFQXSLZZSRHKQV-UHFFFAOYSA-N
XLogP0.54
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 4599622
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2118503
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2509623
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 4242568
[2-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 24981910
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2346970
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2435767
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3671738
(2-Morpholin-4-yl-2-oxoethyl) 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 4319258
[2-(4-Methoxyanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2115638
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
CID 2358776
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 2366036

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2117701) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is NFQXSLZZSRHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O8S/c1-25-20(24)19(21(29)26(2)23(25)31)18(28)13-35-22(30)14-6-5-7-17(12-14)36(32,33)27(3)15-8-10-16(34-4)11-9-15/h5-12H,13,24H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 516.53 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2117701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).