[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H25FN2O5S — CID 16521963

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-24(15-17-8-10-19(23)11-9-17)21(26)16-30-22(27)18-6-5-7-20(14-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3
InChIKeyZLMMPSWOZLBFCY-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.82
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16521963) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID16521963
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-24(15-17-8-10-19(23)11-9-17)21(26)16-30-22(27)18-6-5-7-20(14-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3
InChIKeyZLMMPSWOZLBFCY-UHFFFAOYSA-N
XLogP2.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521425
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545152
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 16521963) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZLMMPSWOZLBFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-24(15-17-8-10-19(23)11-9-17)21(26)16-30-22(27)18-6-5-7-20(14-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 448.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).