5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid

C18H21NO4S — CID 122105974

IUPAC5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21NO4S/c1-13-8-17(18(20)21)11-19(10-13)24(22,23)12-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3,(H,20,21)
InChIKeyCGQSGKYLRMDSTQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.71
Rot. Bonds4

About 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid

5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 122105974) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
PubChem CID122105974
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21NO4S/c1-13-8-17(18(20)21)11-19(10-13)24(22,23)12-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3,(H,20,21)
InChIKeyCGQSGKYLRMDSTQ-UHFFFAOYSA-N
XLogP2.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid (CID 122105974) is 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is CGQSGKYLRMDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-8-17(18(20)21)11-19(10-13)24(22,23)12-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3,(H,20,21).
What are the key properties of 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122105974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).