[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C20H27FN2O6S — CID 3291853

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1
InChIInChI=1S/C20H27FN2O6S/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(3-4-18(17)21)30(26,27)23-5-7-28-8-6-23/h3-4,10,14-15H,5-9,11-13H2,1-2H3
InChIKeyVUEIQNPKGGKVBK-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.51
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3291853) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3291853
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1
InChIInChI=1S/C20H27FN2O6S/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(3-4-18(17)21)30(26,27)23-5-7-28-8-6-23/h3-4,10,14-15H,5-9,11-13H2,1-2H3
InChIKeyVUEIQNPKGGKVBK-UHFFFAOYSA-N
XLogP1.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
Methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 3367827
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3291853) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is CC1CC(C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VUEIQNPKGGKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(3-4-18(17)21)30(26,27)23-5-7-28-8-6-23/h3-4,10,14-15H,5-9,11-13H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 442.51 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3291853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).