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

C14H19NO4S — CID 63135546

IUPAC3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO4S/c1-11-5-3-6-12(9-11)20(18,19)15-8-4-7-14(2,10-15)13(16)17/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyJVYCIGNTIUBYDN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.87
Rot. Bonds3

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

3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 63135546) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID63135546
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO4S/c1-11-5-3-6-12(9-11)20(18,19)15-8-4-7-14(2,10-15)13(16)17/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyJVYCIGNTIUBYDN-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

(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95088204
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135547
1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722
(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 130460929
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 103099706
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 63135546) is 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1cccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is JVYCIGNTIUBYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-5-3-6-12(9-11)20(18,19)15-8-4-7-14(2,10-15)13(16)17/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
3-methyl-1-(3-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 3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63135546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).