1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid

C23H29NO3S — CID 53325698

IUPAC1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(C)cc2)S(=O)CCN2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO3S/c1-17-5-9-19(10-6-17)22(20-11-7-18(2)8-12-20)28(27)15-14-24-13-3-4-21(16-24)23(25)26/h5-12,21-22H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyLJLROQWCWNHMLF-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.94
Rot. Bonds7

About 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid

1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 53325698) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID53325698
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(C)cc2)S(=O)CCN2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO3S/c1-17-5-9-19(10-6-17)22(20-11-7-18(2)8-12-20)28(27)15-14-24-13-3-4-21(16-24)23(25)26/h5-12,21-22H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyLJLROQWCWNHMLF-UHFFFAOYSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-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

1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 154845582
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 125147582

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid (CID 53325698) is 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(C)cc2)S(=O)CCN2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is LJLROQWCWNHMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-17-5-9-19(10-6-17)22(20-11-7-18(2)8-12-20)28(27)15-14-24-13-3-4-21(16-24)23(25)26/h5-12,21-22H,3-4,13-16H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid?
1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-methylphenyl)methylsulfinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53325698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).