1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H21NO4S — CID 122105508

IUPAC1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C15H21NO4S/c1-10-6-13(15(17)18)9-16(8-10)21(19,20)14-5-4-11(2)12(3)7-14/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyPSRLIEHMSGFZPI-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.03
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105508) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105508
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C15H21NO4S/c1-10-6-13(15(17)18)9-16(8-10)21(19,20)14-5-4-11(2)12(3)7-14/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyPSRLIEHMSGFZPI-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-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

5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122106185
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105508) is 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is PSRLIEHMSGFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-6-13(15(17)18)9-16(8-10)21(19,20)14-5-4-11(2)12(3)7-14/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).