3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

C13H16BrNO3S — CID 66369738

IUPAC3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-9-6-12(4-5-13(9)14)19(16,17)15-7-10-2-3-11(8-15)18-10/h4-6,10-11H,2-3,7-8H2,1H3
InChIKeyQIFMHXNNBVMHNF-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369738) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369738
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-9-6-12(4-5-13(9)14)19(16,17)15-7-10-2-3-11(8-15)18-10/h4-6,10-11H,2-3,7-8H2,1H3
InChIKeyQIFMHXNNBVMHNF-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
CID 113231761
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370500
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369738) is 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is Cc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is QIFMHXNNBVMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-6-12(4-5-13(9)14)19(16,17)15-7-10-2-3-11(8-15)18-10/h4-6,10-11H,2-3,7-8H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 346.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).