7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16BrNO4S — CID 122072520

IUPAC7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(Br)cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C14H16BrNO4S/c1-8-4-9(15)6-11(5-8)21(19,20)16-10-2-3-13(16)12(7-10)14(17)18/h4-6,10,12-13H,2-3,7H2,1H3,(H,17,18)
InChIKeyXTTBTUDKKHYAAH-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.38
Rot. Bonds3

About 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072520) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072520
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(Br)cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C14H16BrNO4S/c1-8-4-9(15)6-11(5-8)21(19,20)16-10-2-3-13(16)12(7-10)14(17)18/h4-6,10,12-13H,2-3,7H2,1H3,(H,17,18)
InChIKeyXTTBTUDKKHYAAH-UHFFFAOYSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072520) is 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(Br)cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1.
What is the InChIKey of 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XTTBTUDKKHYAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-8-4-9(15)6-11(5-8)21(19,20)16-10-2-3-13(16)12(7-10)14(17)18/h4-6,10,12-13H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).