(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine

C16H19Br2NO2S — CID 98172716

IUPAC(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
SMILESO=S(=O)(c1ccccc1)N1[C@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@@H]21
InChIInChI=1S/C16H19Br2NO2S/c17-15-8-4-5-9-16(15,18)11-14-13(10-15)19(14)22(20,21)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-,15-,16-/m0/s1
InChIKeyMIGWAFCPMFOFGW-VGWMRTNUSA-N
MW449.21 g/mol
LogP4.06
Rot. Bonds2

About (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine

(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine (PubChem CID 98172716) has the molecular formula C16H19Br2NO2S and a molecular weight of 449.21 g/mol. Its IUPAC name is (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine.

Molecular Properties

Compound Name(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
PubChem CID98172716
Molecular FormulaC16H19Br2NO2S
Molecular Weight449.21 g/mol
Exact Mass446.95
IUPAC Name(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
SMILESO=S(=O)(c1ccccc1)N1[C@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@@H]21
InChIInChI=1S/C16H19Br2NO2S/c17-15-8-4-5-9-16(15,18)11-14-13(10-15)19(14)22(20,21)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-,15-,16-/m0/s1
InChIKeyMIGWAFCPMFOFGW-VGWMRTNUSA-N
XLogP4.06
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine with MolForge

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Related Compounds

9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 22214551
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol
CID 171767835
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409

Frequently Asked Questions

What is the IUPAC name of (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine?
The IUPAC name of (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine (CID 98172716) is (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine.
What is the SMILES notation for (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine?
The canonical SMILES for (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine is O=S(=O)(c1ccccc1)N1[C@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@@H]21.
What is the InChIKey of (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine?
The InChIKey is MIGWAFCPMFOFGW-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H19Br2NO2S/c17-15-8-4-5-9-16(15,18)11-14-13(10-15)19(14)22(20,21)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-,15-,16-/m0/s1.
What are the key properties of (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine?
(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine has a molecular weight of 449.21 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine is sourced from PubChem (CID 98172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).