3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid

C12H12BrNO4S — CID 166267280

IUPAC3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)N2CC3CC2C3)c1
InChIInChI=1S/C12H12BrNO4S/c13-9-3-8(12(15)16)4-11(5-9)19(17,18)14-6-7-1-10(14)2-7/h3-5,7,10H,1-2,6H2,(H,15,16)
InChIKeyDAMBTCZBKRUODM-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.93
Rot. Bonds3

About 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid

3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid (PubChem CID 166267280) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid.

Molecular Properties

Compound Name3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid
PubChem CID166267280
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)N2CC3CC2C3)c1
InChIInChI=1S/C12H12BrNO4S/c13-9-3-8(12(15)16)4-11(5-9)19(17,18)14-6-7-1-10(14)2-7/h3-5,7,10H,1-2,6H2,(H,15,16)
InChIKeyDAMBTCZBKRUODM-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid 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

4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
CID 6596365
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
CID 100718881
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)thiophene-2-carboxylic acid
CID 55151488
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
CID 104656470
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 47306359
3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide
CID 120999487
3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
CID 153207854
3-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 129054506
6-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)pyridine-3-carboxylic acid
CID 55251988
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
(2R)-1-(3-bromo-5-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 99856807

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid?
The IUPAC name of 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid (CID 166267280) is 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid.
What is the SMILES notation for 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid?
The canonical SMILES for 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)N2CC3CC2C3)c1.
What is the InChIKey of 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid?
The InChIKey is DAMBTCZBKRUODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-9-3-8(12(15)16)4-11(5-9)19(17,18)14-6-7-1-10(14)2-7/h3-5,7,10H,1-2,6H2,(H,15,16).
What are the key properties of 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid?
3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid has a molecular weight of 346.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.1.1]hexan-2-ylsulfonyl)-5-bromobenzoic acid is sourced from PubChem (CID 166267280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).