3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid

C13H19NO4S2 — CID 106831629

IUPAC3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-9-5-6-10(19-9)20(17,18)14-8-4-7-13(2,3)11(14)12(15)16/h5-6,11H,4,7-8H2,1-3H3,(H,15,16)
InChIKeySIXCEYXKVIYBMO-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.32
Rot. Bonds3

About 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid

3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 106831629) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID106831629
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-9-5-6-10(19-9)20(17,18)14-8-4-7-13(2,3)11(14)12(15)16/h5-6,11H,4,7-8H2,1-3H3,(H,15,16)
InChIKeySIXCEYXKVIYBMO-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-ol
CID 113343869
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 106831590
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
2,3-dimethyl-4-(5-methylthiophen-2-yl)sulfonylmorpholine
CID 110727844
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 120655530
N-[5-(dimethylamino)-2-pyridinyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60600192

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid (CID 106831629) is 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)s1.
What is the InChIKey of 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is SIXCEYXKVIYBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-5-6-10(19-9)20(17,18)14-8-4-7-13(2,3)11(14)12(15)16/h5-6,11H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid?
3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106831629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).