2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one

C13H15NO3S — CID 118703371

IUPAC2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3(CC(=O)C3)C2)cc1
InChIInChI=1S/C13H15NO3S/c1-10-2-4-12(5-3-10)18(16,17)14-8-13(9-14)6-11(15)7-13/h2-5H,6-9H2,1H3
InChIKeyDBYOPGUKXJDUAQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.35
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one

2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one (PubChem CID 118703371) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one
PubChem CID118703371
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3(CC(=O)C3)C2)cc1
InChIInChI=1S/C13H15NO3S/c1-10-2-4-12(5-3-10)18(16,17)14-8-13(9-14)6-11(15)7-13/h2-5H,6-9H2,1H3
InChIKeyDBYOPGUKXJDUAQ-UHFFFAOYSA-N
XLogP1.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one (CID 118703371) is 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one is Cc1ccc(S(=O)(=O)N2CC3(CC(=O)C3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one?
The InChIKey is DBYOPGUKXJDUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-2-4-12(5-3-10)18(16,17)14-8-13(9-14)6-11(15)7-13/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one?
2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one has a molecular weight of 265.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-one is sourced from PubChem (CID 118703371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).