(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C15H19NO2S — CID 50900433

IUPAC(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESC=C[C@@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C15H19NO2S/c1-3-13-8-12-9-15(13)16(10-12)19(17,18)14-6-4-11(2)5-7-14/h3-7,12-13,15H,1,8-10H2,2H3/t12-,13-,15-/m1/s1
InChIKeyFITFHZABYGAXFG-UMVBOHGHSA-N
MW277.39 g/mol
LogP2.58
Rot. Bonds3

About (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 50900433) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID50900433
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESC=C[C@@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C15H19NO2S/c1-3-13-8-12-9-15(13)16(10-12)19(17,18)14-6-4-11(2)5-7-14/h3-7,12-13,15H,1,8-10H2,2H3/t12-,13-,15-/m1/s1
InChIKeyFITFHZABYGAXFG-UMVBOHGHSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 50900433) is (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is C=C[C@@H]1C[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is FITFHZABYGAXFG-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-13-8-12-9-15(13)16(10-12)19(17,18)14-6-4-11(2)5-7-14/h3-7,12-13,15H,1,8-10H2,2H3/t12-,13-,15-/m1/s1.
What are the key properties of (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 277.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 50900433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).