(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C16H23NO5S2 — CID 2357869

IUPAC(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H23NO5S2/c1-16(2,3)13(18)11-22-15(19)12-6-8-17(9-7-12)24(20,21)14-5-4-10-23-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyRDGKIXGTSIJHNT-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.31
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2357869) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2357869
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H23NO5S2/c1-16(2,3)13(18)11-22-15(19)12-6-8-17(9-7-12)24(20,21)14-5-4-10-23-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyRDGKIXGTSIJHNT-UHFFFAOYSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-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 (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2357869) is (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is CC(C)(C)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is RDGKIXGTSIJHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-16(2,3)13(18)11-22-15(19)12-6-8-17(9-7-12)24(20,21)14-5-4-10-23-14/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
(3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).