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

C14H17Br2NO2S — CID 124525352

IUPAC(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]32)cc1
InChIInChI=1S/C14H17Br2NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-8-10-6-12(15)13(16)7-14(10)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12-,13+,14+/m0/s1
InChIKeyLTYZJLPKSJCINJ-SCUASFONSA-N
MW423.17 g/mol
LogP3.30
Rot. Bonds2

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

(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane (PubChem CID 124525352) has the molecular formula C14H17Br2NO2S and a molecular weight of 423.17 g/mol. Its IUPAC name is (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
PubChem CID124525352
Molecular FormulaC14H17Br2NO2S
Molecular Weight423.17 g/mol
Exact Mass420.93
IUPAC Name(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]32)cc1
InChIInChI=1S/C14H17Br2NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-8-10-6-12(15)13(16)7-14(10)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12-,13+,14+/m0/s1
InChIKeyLTYZJLPKSJCINJ-SCUASFONSA-N
XLogP3.30
TPSA37.38 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 ≤ 53.30
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,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
CID 124524844
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124547473
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 630446
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124816029
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The IUPAC name of (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane (CID 124525352) is (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The canonical SMILES for (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]32)cc1.
What is the InChIKey of (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The InChIKey is LTYZJLPKSJCINJ-SCUASFONSA-N. The full InChI is InChI=1S/C14H17Br2NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-8-10-6-12(15)13(16)7-14(10)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane has a molecular weight of 423.17 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane is sourced from PubChem (CID 124525352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).