3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid

C13H19NO4S2 — CID 62216799

IUPAC3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-10-5-8-13(19-10)20(17,18)14-9-3-2-4-11(14)6-7-12(15)16/h5,8,11H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyIBINMQVOIPGYMV-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.46
Rot. Bonds5

About 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid

3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid (PubChem CID 62216799) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
PubChem CID62216799
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-10-5-8-13(19-10)20(17,18)14-9-3-2-4-11(14)6-7-12(15)16/h5,8,11H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyIBINMQVOIPGYMV-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.46
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-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
CID 102690769
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 106831629
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119233258
1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one
CID 79541588

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid (CID 62216799) is 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1.
What is the InChIKey of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The InChIKey is IBINMQVOIPGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10-5-8-13(19-10)20(17,18)14-9-3-2-4-11(14)6-7-12(15)16/h5,8,11H,2-4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid is sourced from PubChem (CID 62216799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).