(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene

C17H21NO2S — CID 99883991

IUPAC(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C17H21NO2S/c19-21(20,18-15-6-3-7-16(18)10-9-15)17-11-8-13-4-1-2-5-14(13)12-17/h3,6,8,11-12,15-16H,1-2,4-5,7,9-10H2/t15-,16-/m0/s1
InChIKeyBZSHKHCXAVNPPS-HOTGVXAUSA-N
MW303.43 g/mol
LogP3.05
Rot. Bonds2

About (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene

(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 99883991) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID99883991
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C17H21NO2S/c19-21(20,18-15-6-3-7-16(18)10-9-15)17-11-8-13-4-1-2-5-14(13)12-17/h3,6,8,11-12,15-16H,1-2,4-5,7,9-10H2/t15-,16-/m0/s1
InChIKeyBZSHKHCXAVNPPS-HOTGVXAUSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
8-[4-(4-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627399
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63762795
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627364
1-cyclohex-2-en-1-yl-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 56574060
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
3-cyclohexylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 90594025
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 99883991) is (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(c1ccc2c(c1)CCCC2)N1[C@H]2CC=C[C@H]1CC2.
What is the InChIKey of (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is BZSHKHCXAVNPPS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-21(20,18-15-6-3-7-16(18)10-9-15)17-11-8-13-4-1-2-5-14(13)12-17/h3,6,8,11-12,15-16H,1-2,4-5,7,9-10H2/t15-,16-/m0/s1.
What are the key properties of (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene?
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 303.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 99883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).