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

C19H19F2NO5S — CID 7679732

IUPAC[2-oxo-2-[[(2R)-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-/m0/s1
InChIKeyWOMQOAMFFXHZQW-ZDUSSCGKSA-N
MW411.43 g/mol
LogP2.76
Rot. Bonds8

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

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679732) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679732
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[2-oxo-2-[[(2R)-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-/m0/s1
InChIKeyWOMQOAMFFXHZQW-ZDUSSCGKSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7679732) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-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-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is WOMQOAMFFXHZQW-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-[[(2R)-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-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).