1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C22H22F3NO3S — CID 45268762

IUPAC1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)16-8-6-15(7-9-16)12-21(27)26-17-10-11-18(26)14-20(13-17)30(28,29)19-4-2-1-3-5-19/h1-9,17-18,20H,10-14H2/t17-,18-/m1/s1
InChIKeyHZQLNXDJFKJNFQ-QZTJIDSGSA-N
MW437.48 g/mol
LogP4.24
Rot. Bonds4

About 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 45268762) has the molecular formula C22H22F3NO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID45268762
Molecular FormulaC22H22F3NO3S
Molecular Weight437.48 g/mol
Exact Mass437.13
IUPAC Name1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)16-8-6-15(7-9-16)12-21(27)26-17-10-11-18(26)14-20(13-17)30(28,29)19-4-2-1-3-5-19/h1-9,17-18,20H,10-14H2/t17-,18-/m1/s1
InChIKeyHZQLNXDJFKJNFQ-QZTJIDSGSA-N
XLogP4.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 25231360
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
CID 97417324
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
CID 90591470
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90627294
N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 90591387
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one
CID 98193062

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 45268762) is 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HZQLNXDJFKJNFQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22F3NO3S/c23-22(24,25)16-8-6-15(7-9-16)12-21(27)26-17-10-11-18(26)14-20(13-17)30(28,29)19-4-2-1-3-5-19/h1-9,17-18,20H,10-14H2/t17-,18-/m1/s1.
What are the key properties of 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 437.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 45268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).