(4-methylsulfonylphenyl)-purin-9-ylmethanone

C13H10N4O3S — CID 21059115

IUPAC(4-methylsulfonylphenyl)-purin-9-ylmethanone
SMILESCS(=O)(=O)c1ccc(C(=O)n2cnc3cncnc32)cc1
InChIInChI=1S/C13H10N4O3S/c1-21(19,20)10-4-2-9(3-5-10)13(18)17-8-16-11-6-14-7-15-12(11)17/h2-8H,1H3
InChIKeyIFVFMZPOQDRHIC-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.92
Rot. Bonds2

About (4-methylsulfonylphenyl)-purin-9-ylmethanone

(4-methylsulfonylphenyl)-purin-9-ylmethanone (PubChem CID 21059115) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-purin-9-ylmethanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-purin-9-ylmethanone
PubChem CID21059115
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name(4-methylsulfonylphenyl)-purin-9-ylmethanone
SMILESCS(=O)(=O)c1ccc(C(=O)n2cnc3cncnc32)cc1
InChIInChI=1S/C13H10N4O3S/c1-21(19,20)10-4-2-9(3-5-10)13(18)17-8-16-11-6-14-7-15-12(11)17/h2-8H,1H3
InChIKeyIFVFMZPOQDRHIC-UHFFFAOYSA-N
XLogP0.92
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-purin-9-ylmethanone?
The IUPAC name of (4-methylsulfonylphenyl)-purin-9-ylmethanone (CID 21059115) is (4-methylsulfonylphenyl)-purin-9-ylmethanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-purin-9-ylmethanone?
The canonical SMILES for (4-methylsulfonylphenyl)-purin-9-ylmethanone is CS(=O)(=O)c1ccc(C(=O)n2cnc3cncnc32)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-purin-9-ylmethanone?
The InChIKey is IFVFMZPOQDRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-21(19,20)10-4-2-9(3-5-10)13(18)17-8-16-11-6-14-7-15-12(11)17/h2-8H,1H3.
What are the key properties of (4-methylsulfonylphenyl)-purin-9-ylmethanone?
(4-methylsulfonylphenyl)-purin-9-ylmethanone has a molecular weight of 302.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-purin-9-ylmethanone is sourced from PubChem (CID 21059115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).