(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide

C8H13NO2S — CID 102172604

IUPAC(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide
SMILESNS(=O)(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C8H13NO2S/c9-12(10,11)8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5H2,(H2,9,10,11)/t6-,7+,8-/m0/s1
InChIKeyGGDDEJALBYDSRG-RNJXMRFFSA-N
MW187.26 g/mol
LogP0.63
Rot. Bonds1

About (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide

(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide (PubChem CID 102172604) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide
PubChem CID102172604
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide
SMILESNS(=O)(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C8H13NO2S/c9-12(10,11)8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5H2,(H2,9,10,11)/t6-,7+,8-/m0/s1
InChIKeyGGDDEJALBYDSRG-RNJXMRFFSA-N
XLogP0.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-sulfonamide
CID 22094258
(1R,2S,4R)-bicyclo[2.2.2]oct-5-en-2-ol
CID 12622748
(1R,4S)-bicyclo[2.2.1]hept-2-ene
CID 638051
bicyclo[2.2.1]hept-2-ene;carbanide;2-methylpropane;tungsten(2+)
CID 158415038
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
CID 11863585
5-ethynylbicyclo[2.2.2]oct-2-ene
CID 12662373
(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 98571382
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate
CID 11888568
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
bicyclo[2.2.2]oct-2-ene
CID 13608
5-[(Z)-2-bromoethenyl]bicyclo[2.2.2]oct-2-ene
CID 122224835

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide?
The IUPAC name of (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide (CID 102172604) is (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide.
What is the SMILES notation for (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide?
The canonical SMILES for (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide is NS(=O)(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide?
The InChIKey is GGDDEJALBYDSRG-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H13NO2S/c9-12(10,11)8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5H2,(H2,9,10,11)/t6-,7+,8-/m0/s1.
What are the key properties of (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide?
(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide has a molecular weight of 187.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-sulfonamide is sourced from PubChem (CID 102172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).