8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane

C12H15BrClNO2S2 — CID 79989131

IUPAC8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)sc1Br
InChIInChI=1S/C12H15BrClNO2S2/c1-7-4-11(18-12(7)13)19(16,17)15-9-2-3-10(15)6-8(14)5-9/h4,8-10H,2-3,5-6H2,1H3
InChIKeyLENFBIWZCPEGRY-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.74
Rot. Bonds2

About 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane

8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane (PubChem CID 79989131) has the molecular formula C12H15BrClNO2S2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane
PubChem CID79989131
Molecular FormulaC12H15BrClNO2S2
Molecular Weight384.75 g/mol
Exact Mass382.94
IUPAC Name8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)sc1Br
InChIInChI=1S/C12H15BrClNO2S2/c1-7-4-11(18-12(7)13)19(16,17)15-9-2-3-10(15)6-8(14)5-9/h4,8-10H,2-3,5-6H2,1H3
InChIKeyLENFBIWZCPEGRY-UHFFFAOYSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-bromo-4-methylthiophene-2-sulfonyl bromide
CID 130493587
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,5-dimethylpiperazine
CID 79987539
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
5-bromo-N-(1-cyclopropylpiperidin-4-yl)-4-methylthiophene-2-sulfonamide
CID 79934920

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane (CID 79989131) is 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane is Cc1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)sc1Br.
What is the InChIKey of 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane?
The InChIKey is LENFBIWZCPEGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S2/c1-7-4-11(18-12(7)13)19(16,17)15-9-2-3-10(15)6-8(14)5-9/h4,8-10H,2-3,5-6H2,1H3.
What are the key properties of 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane?
8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane has a molecular weight of 384.75 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 79989131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).