5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

C15H21NO6S2 — CID 122105633

IUPAC5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C15H21NO6S2/c1-10-6-12(15(17)18)9-16(8-10)24(21,22)14-7-13(23(3,19)20)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyXRPKZDZGYUVWLY-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.13
Rot. Bonds4

About 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105633) has the molecular formula C15H21NO6S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105633
Molecular FormulaC15H21NO6S2
Molecular Weight375.47 g/mol
Exact Mass375.08
IUPAC Name5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C15H21NO6S2/c1-10-6-12(15(17)18)9-16(8-10)24(21,22)14-7-13(23(3,19)20)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyXRPKZDZGYUVWLY-UHFFFAOYSA-N
XLogP1.13
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-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-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105633) is 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is XRPKZDZGYUVWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S2/c1-10-6-12(15(17)18)9-16(8-10)24(21,22)14-7-13(23(3,19)20)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).