5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C13H17NO3S — CID 122245178

IUPAC5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cccc(CS(=O)(=O)N2CC3CC2CO3)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-11(5-10)9-18(15,16)14-7-13-6-12(14)8-17-13/h2-5,12-13H,6-9H2,1H3
InChIKeyVWCVCEXOEPDAAF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.30
Rot. Bonds3

About 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 122245178) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID122245178
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cccc(CS(=O)(=O)N2CC3CC2CO3)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-11(5-10)9-18(15,16)14-7-13-6-12(14)8-17-13/h2-5,12-13H,6-9H2,1H3
InChIKeyVWCVCEXOEPDAAF-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[(3-methylphenyl)methylsulfonyl]-2-phenylmorpholine
CID 110369412
3,5-dimethyl-4-[(3-methylphenyl)methylsulfonyl]morpholine
CID 110292405
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
3-(furan-2-yl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110423868
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
(1R,4S)-5-(2,6-difluorophenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129353572
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 110867520
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
2-methyl-5-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395825

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 122245178) is 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1cccc(CS(=O)(=O)N2CC3CC2CO3)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is VWCVCEXOEPDAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-2-4-11(5-10)9-18(15,16)14-7-13-6-12(14)8-17-13/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 267.35 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122245178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).