1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone

C21H23NO5S2 — CID 97415165

IUPAC1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C21H23NO5S2/c1-15(23)16-6-5-9-20(12-16)29(26,27)22-17-10-11-18(22)14-21(13-17)28(24,25)19-7-3-2-4-8-19/h2-9,12,17-18,21H,10-11,13-14H2,1H3/t17-,18+,21?
InChIKeyBHHJSUIWQUOHCI-HTZLVSCSSA-N
MW433.55 g/mol
LogP3.05
Rot. Bonds5

About 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone

1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone (PubChem CID 97415165) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
PubChem CID97415165
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C21H23NO5S2/c1-15(23)16-6-5-9-20(12-16)29(26,27)22-17-10-11-18(22)14-21(13-17)28(24,25)19-7-3-2-4-8-19/h2-9,12,17-18,21H,10-11,13-14H2,1H3/t17-,18+,21?
InChIKeyBHHJSUIWQUOHCI-HTZLVSCSSA-N
XLogP3.05
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 71808995
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone
CID 73168823
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415167
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone (CID 97415165) is 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(S(=O)(=O)c2ccccc2)C3)c1.
What is the InChIKey of 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone?
The InChIKey is BHHJSUIWQUOHCI-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H23NO5S2/c1-15(23)16-6-5-9-20(12-16)29(26,27)22-17-10-11-18(22)14-21(13-17)28(24,25)19-7-3-2-4-8-19/h2-9,12,17-18,21H,10-11,13-14H2,1H3/t17-,18+,21?.
What are the key properties of 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone?
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone has a molecular weight of 433.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 97415165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).