(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane

C13H15Br2NO2S — CID 124524844

IUPAC(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2C[C@H](Br)[C@@H](Br)C[C@@H]21
InChIInChI=1S/C13H15Br2NO2S/c14-11-6-9-8-16(13(9)7-12(11)15)19(17,18)10-4-2-1-3-5-10/h1-5,9,11-13H,6-8H2/t9-,11-,12-,13-/m0/s1
InChIKeyUVEUJHUBZDYONZ-BQUFFADESA-N
MW409.14 g/mol
LogP3.00
Rot. Bonds2

About (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane

(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane (PubChem CID 124524844) has the molecular formula C13H15Br2NO2S and a molecular weight of 409.14 g/mol. Its IUPAC name is (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
PubChem CID124524844
Molecular FormulaC13H15Br2NO2S
Molecular Weight409.14 g/mol
Exact Mass406.92
IUPAC Name(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2C[C@H](Br)[C@@H](Br)C[C@@H]21
InChIInChI=1S/C13H15Br2NO2S/c14-11-6-9-8-16(13(9)7-12(11)15)19(17,18)10-4-2-1-3-5-10/h1-5,9,11-13H,6-8H2/t9-,11-,12-,13-/m0/s1
InChIKeyUVEUJHUBZDYONZ-BQUFFADESA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123544710
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
(4R)-1,3-bis(benzenesulfonyl)-4-methylimidazolidine
CID 124927772
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
(8aR,12aS,13aR)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57113275

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane?
The IUPAC name of (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane (CID 124524844) is (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane?
The canonical SMILES for (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane is O=S(=O)(c1ccccc1)N1C[C@@H]2C[C@H](Br)[C@@H](Br)C[C@@H]21.
What is the InChIKey of (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane?
The InChIKey is UVEUJHUBZDYONZ-BQUFFADESA-N. The full InChI is InChI=1S/C13H15Br2NO2S/c14-11-6-9-8-16(13(9)7-12(11)15)19(17,18)10-4-2-1-3-5-10/h1-5,9,11-13H,6-8H2/t9-,11-,12-,13-/m0/s1.
What are the key properties of (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane?
(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane has a molecular weight of 409.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane is sourced from PubChem (CID 124524844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).