(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one

C13H13ClFNO3S — CID 124741429

IUPAC(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3S/c14-12-5-8(15)1-4-13(12)20(18,19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2/t9-,10+
InChIKeyWIBLSKLFUIVRPQ-AOOOYVTPSA-N
MW317.77 g/mol
LogP2.36
Rot. Bonds2

About (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 124741429) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID124741429
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3S/c14-12-5-8(15)1-4-13(12)20(18,19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2/t9-,10+
InChIKeyWIBLSKLFUIVRPQ-AOOOYVTPSA-N
XLogP2.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one (CID 124741429) is (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is WIBLSKLFUIVRPQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c14-12-5-8(15)1-4-13(12)20(18,19)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2/t9-,10+.
What are the key properties of (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 317.77 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 124741429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).