(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C20H23NO5S2 — CID 2600741

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C20H23NO5S2/c1-14-10-15(2)12-21(11-14)28(24,25)17-7-5-16(6-8-17)20(23)26-13-18(22)19-4-3-9-27-19/h3-9,14-15H,10-13H2,1-2H3/t14-,15+
InChIKeyCTNFEEOKGSDQAD-GASCZTMLSA-N
MW421.54 g/mol
LogP3.45
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2600741) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2600741
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C20H23NO5S2/c1-14-10-15(2)12-21(11-14)28(24,25)17-7-5-16(6-8-17)20(23)26-13-18(22)19-4-3-9-27-19/h3-9,14-15H,10-13H2,1-2H3/t14-,15+
InChIKeyCTNFEEOKGSDQAD-GASCZTMLSA-N
XLogP3.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
CID 9479284
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3637698
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3529187
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197127
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631773
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501656
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2600741) is (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2)C1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is CTNFEEOKGSDQAD-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-14-10-15(2)12-21(11-14)28(24,25)17-7-5-16(6-8-17)20(23)26-13-18(22)19-4-3-9-27-19/h3-9,14-15H,10-13H2,1-2H3/t14-,15+.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 421.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2600741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).