4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

C22H20N6O5S — CID 16763287

IUPAC4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20N6O5S/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-8-15(33-3)9-5-13)28(21(27)24-19)14-6-10-16(11-7-14)34(23,31)32/h4-12H,1-3H3,(H2,23,31,32)
InChIKeyAEHNLDLAFXJQNN-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.00
Rot. Bonds4

About 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 16763287) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
PubChem CID16763287
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20N6O5S/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-8-15(33-3)9-5-13)28(21(27)24-19)14-6-10-16(11-7-14)34(23,31)32/h4-12H,1-3H3,(H2,23,31,32)
InChIKeyAEHNLDLAFXJQNN-UHFFFAOYSA-N
XLogP1.00
TPSA135.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide with MolForge

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Related Compounds

7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724
7-(furan-2-yl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16761666
6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 5033350
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266
7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4527780
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 35794921
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 16763287) is 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The InChIKey is AEHNLDLAFXJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-8-15(33-3)9-5-13)28(21(27)24-19)14-6-10-16(11-7-14)34(23,31)32/h4-12H,1-3H3,(H2,23,31,32).
What are the key properties of 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 480.51 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 16763287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).