6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane

C12H15NO3S — CID 23319891

IUPAC6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3
InChIKeyDVSLPPSXVDZQHH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.02
Rot. Bonds2

About 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane

6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 23319891) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane
PubChem CID23319891
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3
InChIKeyDVSLPPSXVDZQHH-UHFFFAOYSA-N
XLogP1.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane (CID 23319891) is 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane is Cc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is DVSLPPSXVDZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane?
6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 253.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 23319891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).