[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C18H25FN2O5S — CID 7849064

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-13-5-4-6-14(2)21(13)17(22)12-26-18(23)11-20(3)27(24,25)16-9-7-15(19)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHEQPLWKIQDBTQJ-KBPBESRZSA-N
MW400.47 g/mol
LogP1.78
Rot. Bonds6

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7849064) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7849064
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-13-5-4-6-14(2)21(13)17(22)12-26-18(23)11-20(3)27(24,25)16-9-7-15(19)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHEQPLWKIQDBTQJ-KBPBESRZSA-N
XLogP1.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848709
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943472
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55311833
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18204253
N-cyclohexyl-N-ethyl-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55327533

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7849064) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is HEQPLWKIQDBTQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-13-5-4-6-14(2)21(13)17(22)12-26-18(23)11-20(3)27(24,25)16-9-7-15(19)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 400.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7849064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).