9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one

C14H21N5O3S — CID 141313296

IUPAC9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one
SMILESCC(C)CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C14H21N5O3S/c1-10(2)8-23(21,22)18-5-3-4-11(7-18)19-13-12(17-14(19)20)6-15-9-16-13/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,20)
InChIKeyZMQJJIUGPWDRIG-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.74
Rot. Bonds4

About 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one

9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one (PubChem CID 141313296) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one
PubChem CID141313296
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one
SMILESCC(C)CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C14H21N5O3S/c1-10(2)8-23(21,22)18-5-3-4-11(7-18)19-13-12(17-14(19)20)6-15-9-16-13/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,20)
InChIKeyZMQJJIUGPWDRIG-UHFFFAOYSA-N
XLogP0.74
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one?
The IUPAC name of 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one (CID 141313296) is 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one?
The canonical SMILES for 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one is CC(C)CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one?
The InChIKey is ZMQJJIUGPWDRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-10(2)8-23(21,22)18-5-3-4-11(7-18)19-13-12(17-14(19)20)6-15-9-16-13/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,20).
What are the key properties of 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one?
9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one has a molecular weight of 339.42 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 141313296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).