3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide

C27H18ClN7O3S — CID 16755793

IUPAC3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1
InChIInChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)35-25(18-6-4-17(5-7-18)23-15-30-12-13-31-23)33-26-24(27(35)36)32-16-34(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38)
InChIKeyCEZXODFXTNBEEL-UHFFFAOYSA-N
MW556.01 g/mol
LogP4.00
Rot. Bonds5

About 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide

3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide (PubChem CID 16755793) has the molecular formula C27H18ClN7O3S and a molecular weight of 556.01 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide
PubChem CID16755793
Molecular FormulaC27H18ClN7O3S
Molecular Weight556.01 g/mol
Exact Mass555.09
IUPAC Name3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1
InChIInChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)35-25(18-6-4-17(5-7-18)23-15-30-12-13-31-23)33-26-24(27(35)36)32-16-34(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38)
InChIKeyCEZXODFXTNBEEL-UHFFFAOYSA-N
XLogP4.00
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4999081
4-(3-(3-chlorobenzyl)-1,7-dimethyl-2,4-dioxo-3,4-dihydro-1H-imidazo[2,1-f]purin-8(2H)-yl)benzenesulfonamide
CID 16623664
4-[4-[7-[3-(Aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide
CID 18753711
N-{[2-(2-chlorophenyl)-1-(4-chlorophenyl)-1H-imidazol-4-yl]carbonyl}-4-(trifluoromethyl)benzenesulfonamide
CID 22285489
N-(benzenesulfonyl)-N-benzyl-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 68081698
N-(4-chlorophenyl)-2-(4-fluorophenyl)-N-methyl-6-(phenylsulfamoyl)imidazo[1,2-a]pyrimidine-3-carboxamide
CID 89514822
N-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-N-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 89514825
6-(benzenesulfonamido)-N-(4-chlorophenyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 89515665
N-methyl-N-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157393
N-[[4-[(4-chlorophenyl)-(4-fluorophenyl)sulfamoyl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 140673128
ethane;N-methyl-N-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;molecular hydrogen
CID 144630408
N-(5-chloro-2-ethylphenyl)sulfonyl-2-(3-fluoro-2-pyridinyl)-1-methylimidazole-4-carboxamide
CID 146335028

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide (CID 16755793) is 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide?
The InChIKey is CEZXODFXTNBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)35-25(18-6-4-17(5-7-18)23-15-30-12-13-31-23)33-26-24(27(35)36)32-16-34(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38).
What are the key properties of 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide?
3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide has a molecular weight of 556.01 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide is sourced from PubChem (CID 16755793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).