9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane

C14H17Br2NO2S — CID 56688951

IUPAC9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
SMILESO=S(=O)(c1ccccc1)N1C2CCC(Br)C(Br)CCC21
InChIInChI=1S/C14H17Br2NO2S/c15-11-6-8-13-14(9-7-12(11)16)17(13)20(18,19)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyZPKURHGOOPWXJW-UHFFFAOYSA-N
MW423.17 g/mol
LogP3.53
Rot. Bonds2

About 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane

9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane (PubChem CID 56688951) has the molecular formula C14H17Br2NO2S and a molecular weight of 423.17 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
PubChem CID56688951
Molecular FormulaC14H17Br2NO2S
Molecular Weight423.17 g/mol
Exact Mass420.93
IUPAC Name9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
SMILESO=S(=O)(c1ccccc1)N1C2CCC(Br)C(Br)CCC21
InChIInChI=1S/C14H17Br2NO2S/c15-11-6-8-13-14(9-7-12(11)16)17(13)20(18,19)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyZPKURHGOOPWXJW-UHFFFAOYSA-N
XLogP3.53
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 53.53
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'}

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Related Compounds

(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
CID 98172716
(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
CID 124524844
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 22214551
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane?
The IUPAC name of 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane (CID 56688951) is 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane.
What is the SMILES notation for 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane?
The canonical SMILES for 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane is O=S(=O)(c1ccccc1)N1C2CCC(Br)C(Br)CCC21.
What is the InChIKey of 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane?
The InChIKey is ZPKURHGOOPWXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2S/c15-11-6-8-13-14(9-7-12(11)16)17(13)20(18,19)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2.
What are the key properties of 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane?
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane has a molecular weight of 423.17 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane is sourced from PubChem (CID 56688951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).