7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane

C12H15NO3S — CID 101052943

IUPAC7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
SMILESCc1ccc(S(=O)(=O)N2C3CCCOC32)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(14,15)13-11-3-2-8-16-12(11)13/h4-7,11-12H,2-3,8H2,1H3
InChIKeyRPRQTJLZNOIXGO-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.50
Rot. Bonds2

About 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane

7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane (PubChem CID 101052943) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
PubChem CID101052943
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
SMILESCc1ccc(S(=O)(=O)N2C3CCCOC32)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(14,15)13-11-3-2-8-16-12(11)13/h4-7,11-12H,2-3,8H2,1H3
InChIKeyRPRQTJLZNOIXGO-UHFFFAOYSA-N
XLogP1.50
TPSA46.38 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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 10945797
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
4-methylbenzenesulfonic acid;oxolan-2-ol
CID 71367864
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane (CID 101052943) is 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane is Cc1ccc(S(=O)(=O)N2C3CCCOC32)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane?
The InChIKey is RPRQTJLZNOIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(14,15)13-11-3-2-8-16-12(11)13/h4-7,11-12H,2-3,8H2,1H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane?
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane has a molecular weight of 253.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 101052943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).