[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone

C21H21NO5S — CID 98193084

IUPAC[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H21NO5S/c23-21(14-6-9-19-20(10-14)27-13-26-19)22-15-7-8-16(22)12-18(11-15)28(24,25)17-4-2-1-3-5-17/h1-6,9-10,15-16,18H,7-8,11-13H2/t15-,16-/m0/s1
InChIKeyGUQRJTBBDCMUFP-HOTGVXAUSA-N
MW399.47 g/mol
LogP3.02
Rot. Bonds3

About [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone

[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 98193084) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID98193084
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H21NO5S/c23-21(14-6-9-19-20(10-14)27-13-26-19)22-15-7-8-16(22)12-18(11-15)28(24,25)17-4-2-1-3-5-17/h1-6,9-10,15-16,18H,7-8,11-13H2/t15-,16-/m0/s1
InChIKeyGUQRJTBBDCMUFP-HOTGVXAUSA-N
XLogP3.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 77401893
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 98193107
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189
[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
CID 97417318
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone (CID 98193084) is [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is GUQRJTBBDCMUFP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21NO5S/c23-21(14-6-9-19-20(10-14)27-13-26-19)22-15-7-8-16(22)12-18(11-15)28(24,25)17-4-2-1-3-5-17/h1-6,9-10,15-16,18H,7-8,11-13H2/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone?
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 399.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 98193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).