(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one

C14H17NO3S — CID 10039262

IUPAC(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one
SMILESCN1[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O
InChIInChI=1S/C14H17NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-,14-/m1/s1
InChIKeyRIXQHMNNDZYKTP-YRGRVCCFSA-N
MW279.36 g/mol
LogP1.26
Rot. Bonds2

About (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one

(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one (PubChem CID 10039262) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one
PubChem CID10039262
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one
SMILESCN1[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O
InChIInChI=1S/C14H17NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-,14-/m1/s1
InChIKeyRIXQHMNNDZYKTP-YRGRVCCFSA-N
XLogP1.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 134920960
1-((1R,5S)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 71808931
1-(Benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one
CID 68892161
6-(Benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-one
CID 69944181
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;palladium
CID 169145052
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;tantalum
CID 169145063
[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145069
2-(Benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium
CID 169145072
2-(benzenesulfonyl)-1-[(2S)-1-iodopyrrolidin-2-yl]ethanone
CID 169145076
[2-[2-(Benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145080
2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
CID 169145083
[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145097

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one (CID 10039262) is (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one is CN1[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O.
What is the InChIKey of (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The InChIKey is RIXQHMNNDZYKTP-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-,14-/m1/s1.
What are the key properties of (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one has a molecular weight of 279.36 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).