1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid

C13H19NO4S2 — CID 114422133

IUPAC1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c(C)s1
InChIInChI=1S/C13H19NO4S2/c1-8-4-5-14(11(6-8)13(15)16)20(17,18)12-7-9(2)19-10(12)3/h7-8,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyVINNVXAOCYSIKN-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.24
Rot. Bonds3

About 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid

1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422133) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
PubChem CID114422133
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c(C)s1
InChIInChI=1S/C13H19NO4S2/c1-8-4-5-14(11(6-8)13(15)16)20(17,18)12-7-9(2)19-10(12)3/h7-8,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyVINNVXAOCYSIKN-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422145
1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422134
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
1-cyclopropylsulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422142
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 106605662
(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597542
4-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 114807134
1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
CID 114422164
(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084328
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114422160
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422076
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66445862

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid (CID 114422133) is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The InChIKey is VINNVXAOCYSIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-8-4-5-14(11(6-8)13(15)16)20(17,18)12-7-9(2)19-10(12)3/h7-8,11H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).