[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone

C18H18BrNO4S — CID 97417324

IUPAC[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H18BrNO4S/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2/t12-,13+,15?
InChIKeyOIFBSSGVZRDGHQ-NNQSOWQGSA-N
MW424.32 g/mol
LogP3.65
Rot. Bonds3

About [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone

[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 97417324) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
PubChem CID97417324
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H18BrNO4S/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2/t12-,13+,15?
InChIKeyOIFBSSGVZRDGHQ-NNQSOWQGSA-N
XLogP3.65
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone (CID 97417324) is [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is OIFBSSGVZRDGHQ-NNQSOWQGSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2/t12-,13+,15?.
What are the key properties of [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone?
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 424.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 97417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).