4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide

C24H22N6O4S — CID 16626473

IUPAC4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H22N6O4S/c1-16-15-29-20-21(26-23(29)30(16)18-10-12-19(13-11-18)35(25,33)34)27(2)24(32)28(22(20)31)14-6-9-17-7-4-3-5-8-17/h3-13,15H,14H2,1-2H3,(H2,25,33,34)/b9-6+
InChIKeyDKVSSMBJDVQZLD-RMKNXTFCSA-N
MW490.55 g/mol
LogP1.81
Rot. Bonds5

About 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide

4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 16626473) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide
PubChem CID16626473
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H22N6O4S/c1-16-15-29-20-21(26-23(29)30(16)18-10-12-19(13-11-18)35(25,33)34)27(2)24(32)28(22(20)31)14-6-9-17-7-4-3-5-8-17/h3-13,15H,14H2,1-2H3,(H2,25,33,34)/b9-6+
InChIKeyDKVSSMBJDVQZLD-RMKNXTFCSA-N
XLogP1.81
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 51.81
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-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626073
6-(2,4-dimethylphenyl)-4,7-dimethyl-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 71962384
6-cyclopentyl-4,7-dimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 6497196
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
2,4,7-trimethyl-6-[2-[(E)-3-phenylprop-2-enoxy]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 41365689
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
CID 16810814
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
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 16626473) is 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide is Cc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The InChIKey is DKVSSMBJDVQZLD-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-16-15-29-20-21(26-23(29)30(16)18-10-12-19(13-11-18)35(25,33)34)27(2)24(32)28(22(20)31)14-6-9-17-7-4-3-5-8-17/h3-13,15H,14H2,1-2H3,(H2,25,33,34)/b9-6+.
What are the key properties of 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide?
4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 16626473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).