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

C23H22N6O4S — CID 16626073

IUPAC4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1ccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)cn34)n(C)c2=O)cc1
InChIInChI=1S/C23H22N6O4S/c1-14-4-6-16(7-5-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)17-8-10-18(11-9-17)34(24,32)33/h4-12H,13H2,1-3H3,(H2,24,32,33)
InChIKeyRHNJUBRYMDCFPZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP1.45
Rot. Bonds4

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

4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 16626073) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
PubChem CID16626073
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1ccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)cn34)n(C)c2=O)cc1
InChIInChI=1S/C23H22N6O4S/c1-14-4-6-16(7-5-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)17-8-10-18(11-9-17)34(24,32)33/h4-12H,13H2,1-3H3,(H2,24,32,33)
InChIKeyRHNJUBRYMDCFPZ-UHFFFAOYSA-N
XLogP1.45
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16623928
4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626473
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626057
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 16626073) is 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is Cc1ccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)cn34)n(C)c2=O)cc1.
What is the InChIKey of 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The InChIKey is RHNJUBRYMDCFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-14-4-6-16(7-5-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)17-8-10-18(11-9-17)34(24,32)33/h4-12H,13H2,1-3H3,(H2,24,32,33).
What are the key properties of 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 16626073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).