7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H19NO4S — CID 122072666

IUPAC7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C15H19NO4S/c1-10-2-4-11(5-3-10)9-21(19,20)16-12-6-7-14(16)13(8-12)15(17)18/h2-5,12-14H,6-9H2,1H3,(H,17,18)
InChIKeyPKIOWVQPGXXRRY-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.76
Rot. Bonds4

About 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072666) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072666
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C15H19NO4S/c1-10-2-4-11(5-3-10)9-21(19,20)16-12-6-7-14(16)13(8-12)15(17)18/h2-5,12-14H,6-9H2,1H3,(H,17,18)
InChIKeyPKIOWVQPGXXRRY-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(4-methylphenyl)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

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072691
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072623
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072656
7-(ethylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806441
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
3,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
CID 110292406
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072666) is 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PKIOWVQPGXXRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-2-4-11(5-3-10)9-21(19,20)16-12-6-7-14(16)13(8-12)15(17)18/h2-5,12-14H,6-9H2,1H3,(H,17,18).
What are the key properties of 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).