(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane

C13H14Br3NO2S — CID 98172762

IUPAC(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
SMILESC[C@@]12C[C@H](Br)[C@@H](Br)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14Br3NO2S/c1-13-7-11(16)10(15)6-12(13)17(13)20(18,19)9-4-2-8(14)3-5-9/h2-5,10-12H,6-7H2,1H3/t10-,11-,12-,13+,17?/m0/s1
InChIKeyXWPWDJLWZFBLCO-QLQLFNHPSA-N
MW488.04 g/mol
LogP3.90
Rot. Bonds2

About (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane

(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane (PubChem CID 98172762) has the molecular formula C13H14Br3NO2S and a molecular weight of 488.04 g/mol. Its IUPAC name is (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
PubChem CID98172762
Molecular FormulaC13H14Br3NO2S
Molecular Weight488.04 g/mol
Exact Mass484.83
IUPAC Name(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
SMILESC[C@@]12C[C@H](Br)[C@@H](Br)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14Br3NO2S/c1-13-7-11(16)10(15)6-12(13)17(13)20(18,19)9-4-2-8(14)3-5-9/h2-5,10-12H,6-7H2,1H3/t10-,11-,12-,13+,17?/m0/s1
InChIKeyXWPWDJLWZFBLCO-QLQLFNHPSA-N
XLogP3.90
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 53.90
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

(1S,6R)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 94036994
(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 98554452
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 154868510
(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11514842
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
(1S,3R,5R,7R)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 102327207
(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11609465
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane (CID 98172762) is (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane is C[C@@]12C[C@H](Br)[C@@H](Br)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is XWPWDJLWZFBLCO-QLQLFNHPSA-N. The full InChI is InChI=1S/C13H14Br3NO2S/c1-13-7-11(16)10(15)6-12(13)17(13)20(18,19)9-4-2-8(14)3-5-9/h2-5,10-12H,6-7H2,1H3/t10-,11-,12-,13+,17?/m0/s1.
What are the key properties of (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane?
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 488.04 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 98172762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).