(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid

C14H19NO4S — CID 66263682

IUPAC(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-10-7-11(2)9-12(8-10)20(18,19)15-6-4-3-5-13(15)14(16)17/h7-9,13H,3-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyLSHIKGQSWSROQJ-ZDUSSCGKSA-N
MW297.38 g/mol
LogP1.93
Rot. Bonds3

About (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid

(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 66263682) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID66263682
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-10-7-11(2)9-12(8-10)20(18,19)15-6-4-3-5-13(15)14(16)17/h7-9,13H,3-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyLSHIKGQSWSROQJ-ZDUSSCGKSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120558102
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 45307785
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 66263682) is (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1cc(C)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is LSHIKGQSWSROQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-7-11(2)9-12(8-10)20(18,19)15-6-4-3-5-13(15)14(16)17/h7-9,13H,3-6H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 66263682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).