(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane

C21H25NOS — CID 132777133

IUPAC(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
SMILESCS(=O)N1[C@H](c2ccccc2)[C@H]2CCC[C@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-24(23)22-20(16-9-4-2-5-10-16)18-13-8-14-19(15-18)21(22)17-11-6-3-7-12-17/h2-7,9-12,18-21H,8,13-15H2,1H3/t18-,19+,20+,21-,24?
InChIKeyUGRCANBMOJWOOH-QOAZZPQYSA-N
MW339.50 g/mol
LogP4.88
Rot. Bonds3

About (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane

(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane (PubChem CID 132777133) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
PubChem CID132777133
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
SMILESCS(=O)N1[C@H](c2ccccc2)[C@H]2CCC[C@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-24(23)22-20(16-9-4-2-5-10-16)18-13-8-14-19(15-18)21(22)17-11-6-3-7-12-17/h2-7,9-12,18-21H,8,13-15H2,1H3/t18-,19+,20+,21-,24?
InChIKeyUGRCANBMOJWOOH-QOAZZPQYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane (CID 132777133) is (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane is CS(=O)N1[C@H](c2ccccc2)[C@H]2CCC[C@H](C2)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The InChIKey is UGRCANBMOJWOOH-QOAZZPQYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-24(23)22-20(16-9-4-2-5-10-16)18-13-8-14-19(15-18)21(22)17-11-6-3-7-12-17/h2-7,9-12,18-21H,8,13-15H2,1H3/t18-,19+,20+,21-,24?.
What are the key properties of (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane has a molecular weight of 339.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 132777133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).