[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate

C19H19F2NO5S — CID 7679735

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](CNC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F2NO5S/c1-13(14-5-3-2-4-6-14)11-22-17(23)12-27-18(24)15-7-9-16(10-8-15)28(25,26)19(20)21/h2-10,13,19H,11-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWOMQOAMFFXHZQW-CYBMUJFWSA-N
MW411.43 g/mol
LogP2.76
Rot. Bonds8

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679735) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679735
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](CNC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F2NO5S/c1-13(14-5-3-2-4-6-14)11-22-17(23)12-27-18(24)15-7-9-16(10-8-15)28(25,26)19(20)21/h2-10,13,19H,11-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWOMQOAMFFXHZQW-CYBMUJFWSA-N
XLogP2.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499383
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499455

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7679735) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate is C[C@H](CNC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is WOMQOAMFFXHZQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-13(14-5-3-2-4-6-14)11-22-17(23)12-27-18(24)15-7-9-16(10-8-15)28(25,26)19(20)21/h2-10,13,19H,11-12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 411.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).