3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C13H19NO4S2 — CID 103494323

IUPAC3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC(C)C1CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C13H19NO4S2/c1-9(2)10-3-6-14(7-4-10)20(17,18)11-5-8-19-12(11)13(15)16/h5,8-10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyVMWHTKGMHLSURP-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.50
Rot. Bonds4

About 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 103494323) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID103494323
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC(C)C1CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C13H19NO4S2/c1-9(2)10-3-6-14(7-4-10)20(17,18)11-5-8-19-12(11)13(15)16/h5,8-10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyVMWHTKGMHLSURP-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 112624774
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
3-(3,4-dimethylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63610538
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 112726209
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
3-(2-propylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 83053033
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 97143108
3-(1-cyclohexylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 62406837
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 103494323) is 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is CC(C)C1CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is VMWHTKGMHLSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9(2)10-3-6-14(7-4-10)20(17,18)11-5-8-19-12(11)13(15)16/h5,8-10H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 103494323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).