6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C14H19NO4S — CID 122083292

IUPAC6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C14H19NO4S/c1-10-5-3-4-6-13(10)20(18,19)15-9-12(14(16)17)8-7-11(15)2/h3-6,11-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyDTBHTLMRAIWDOJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.87
Rot. Bonds3

About 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122083292) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122083292
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C14H19NO4S/c1-10-5-3-4-6-13(10)20(18,19)15-9-12(14(16)17)8-7-11(15)2/h3-6,11-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyDTBHTLMRAIWDOJ-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104308

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122083292) is 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccccc1S(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is DTBHTLMRAIWDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-5-3-4-6-13(10)20(18,19)15-9-12(14(16)17)8-7-11(15)2/h3-6,11-12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).