7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C20H19NO5S — CID 122072532

IUPAC7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccccc1)c1ccccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C20H19NO5S/c22-19(13-6-2-1-3-7-13)15-8-4-5-9-18(15)27(25,26)21-14-10-11-17(21)16(12-14)20(23)24/h1-9,14,16-17H,10-12H2,(H,23,24)
InChIKeyPBZMEQQBLUKEOT-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.54
Rot. Bonds5

About 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072532) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072532
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccccc1)c1ccccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C20H19NO5S/c22-19(13-6-2-1-3-7-13)15-8-4-5-9-18(15)27(25,26)21-14-10-11-17(21)16(12-14)20(23)24/h1-9,14,16-17H,10-12H2,(H,23,24)
InChIKeyPBZMEQQBLUKEOT-UHFFFAOYSA-N
XLogP2.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2-benzoylphenyl)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

Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(4-Methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521762
7-(5-Fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65520785
7-(4-Fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522547
7-[2-(Trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 121659884
7-(3-Fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072379
7-(2-Fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072534
rel-(1R,2R,4S)-2-ethyl-7-{[2-(trifluoromethyl)phenyl]sulfonyl}-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146042768
(1S,2R,4R)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44204927
7-(Benzenesulfonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521760
7-(4-Ethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521961
7-(2,4-Dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522545

Frequently Asked Questions

What is the IUPAC name of 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072532) is 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(c1ccccc1)c1ccccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PBZMEQQBLUKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c22-19(13-6-2-1-3-7-13)15-8-4-5-9-18(15)27(25,26)21-14-10-11-17(21)16(12-14)20(23)24/h1-9,14,16-17H,10-12H2,(H,23,24).
What are the key properties of 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).