7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H15BrFNO4S — CID 122072691

IUPAC7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C14H15BrFNO4S/c15-11-3-1-8(5-12(11)16)7-22(20,21)17-9-2-4-13(17)10(6-9)14(18)19/h1,3,5,9-10,13H,2,4,6-7H2,(H,18,19)
InChIKeyHIHORRCASMSMNF-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.36
Rot. Bonds4

About 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072691) has the molecular formula C14H15BrFNO4S and a molecular weight of 392.25 g/mol. Its IUPAC name is 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072691
Molecular FormulaC14H15BrFNO4S
Molecular Weight392.25 g/mol
Exact Mass390.99
IUPAC Name7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C14H15BrFNO4S/c15-11-3-1-8(5-12(11)16)7-22(20,21)17-9-2-4-13(17)10(6-9)14(18)19/h1,3,5,9-10,13H,2,4,6-7H2,(H,18,19)
InChIKeyHIHORRCASMSMNF-UHFFFAOYSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-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

Related Compounds

7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072656
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66479121
2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185191
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
7-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072599
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072691) is 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2S(=O)(=O)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HIHORRCASMSMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4S/c15-11-3-1-8(5-12(11)16)7-22(20,21)17-9-2-4-13(17)10(6-9)14(18)19/h1,3,5,9-10,13H,2,4,6-7H2,(H,18,19).
What are the key properties of 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).