[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C23H27FN2O5S — CID 55398497

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3F)cc2)C1
InChIInChI=1S/C23H27FN2O5S/c1-16-11-17(2)14-26(13-16)32(29,30)20-9-7-18(8-10-20)23(28)31-15-22(27)25-12-19-5-3-4-6-21(19)24/h3-10,16-17H,11-15H2,1-2H3,(H,25,27)
InChIKeyGRRYIZUXWVQLJY-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.97
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55398497) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55398497
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3F)cc2)C1
InChIInChI=1S/C23H27FN2O5S/c1-16-11-17(2)14-26(13-16)32(29,30)20-9-7-18(8-10-20)23(28)31-15-22(27)25-12-19-5-3-4-6-21(19)24/h3-10,16-17H,11-15H2,1-2H3,(H,25,27)
InChIKeyGRRYIZUXWVQLJY-UHFFFAOYSA-N
XLogP2.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916511
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501665
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
CID 55489283
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46609115
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2532376
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 55398497) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3F)cc2)C1.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is GRRYIZUXWVQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-16-11-17(2)14-26(13-16)32(29,30)20-9-7-18(8-10-20)23(28)31-15-22(27)25-12-19-5-3-4-6-21(19)24/h3-10,16-17H,11-15H2,1-2H3,(H,25,27).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 462.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55398497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).