1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate

C12H17NO4S2 — CID 22303327

IUPAC1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate
SMILESCC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)[O-])CC1
InChIInChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyCPPPNUVOPZILII-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.43
Rot. Bonds4

About 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate

1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate (PubChem CID 22303327) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate
PubChem CID22303327
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate
SMILESCC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)[O-])CC1
InChIInChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyCPPPNUVOPZILII-UHFFFAOYSA-N
XLogP0.43
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate?
The IUPAC name of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate (CID 22303327) is 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate is CC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)[O-])CC1.
What is the InChIKey of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate?
The InChIKey is CPPPNUVOPZILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate?
1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 22303327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).