1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one

C22H23ClFNO3S — CID 98193062

IUPAC1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H23ClFNO3S/c23-20-7-4-8-21(24)19(20)11-12-22(26)25-15-9-10-16(25)14-18(13-15)29(27,28)17-5-2-1-3-6-17/h1-8,15-16,18H,9-14H2/t15-,16-/m0/s1
InChIKeyFTDHMKCYSXRJLA-HOTGVXAUSA-N
MW435.95 g/mol
LogP4.41
Rot. Bonds5

About 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one

1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one (PubChem CID 98193062) has the molecular formula C22H23ClFNO3S and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one
PubChem CID98193062
Molecular FormulaC22H23ClFNO3S
Molecular Weight435.95 g/mol
Exact Mass435.11
IUPAC Name1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H23ClFNO3S/c23-20-7-4-8-21(24)19(20)11-12-22(26)25-15-9-10-16(25)14-18(13-15)29(27,28)17-5-2-1-3-6-17/h1-8,15-16,18H,9-14H2/t15-,16-/m0/s1
InChIKeyFTDHMKCYSXRJLA-HOTGVXAUSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 90591387
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one (CID 98193062) is 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one is O=C(CCc1c(F)cccc1Cl)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
The InChIKey is FTDHMKCYSXRJLA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23ClFNO3S/c23-20-7-4-8-21(24)19(20)11-12-22(26)25-15-9-10-16(25)14-18(13-15)29(27,28)17-5-2-1-3-6-17/h1-8,15-16,18H,9-14H2/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one?
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one has a molecular weight of 435.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one is sourced from PubChem (CID 98193062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).