7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione

C13H10ClFN4O4S — CID 162658260

IUPAC7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(F)cc2Cl)n(C)c1=O
InChIInChI=1S/C13H10ClFN4O4S/c1-17-11-10(12(20)18(2)13(17)21)19(6-16-11)24(22,23)9-4-3-7(15)5-8(9)14/h3-6H,1-2H3
InChIKeyZWTVUQIEYVRKMK-UHFFFAOYSA-N
MW372.77 g/mol
LogP0.46
Rot. Bonds2

About 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione

7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione (PubChem CID 162658260) has the molecular formula C13H10ClFN4O4S and a molecular weight of 372.77 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione
PubChem CID162658260
Molecular FormulaC13H10ClFN4O4S
Molecular Weight372.77 g/mol
Exact Mass372.01
IUPAC Name7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(F)cc2Cl)n(C)c1=O
InChIInChI=1S/C13H10ClFN4O4S/c1-17-11-10(12(20)18(2)13(17)21)19(6-16-11)24(22,23)9-4-3-7(15)5-8(9)14/h3-6H,1-2H3
InChIKeyZWTVUQIEYVRKMK-UHFFFAOYSA-N
XLogP0.46
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione (CID 162658260) is 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(F)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZWTVUQIEYVRKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O4S/c1-17-11-10(12(20)18(2)13(17)21)19(6-16-11)24(22,23)9-4-3-7(15)5-8(9)14/h3-6H,1-2H3.
What are the key properties of 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione?
7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 372.77 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)sulfonyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 162658260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).