[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C14H17F2NO5S — CID 8951931

IUPAC[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H17F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h4-7,9,14H,3,8H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyZPUZGKHNCZNOEA-SECBINFHSA-N
MW349.36 g/mol
LogP1.75
Rot. Bonds7

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951931) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951931
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H17F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h4-7,9,14H,3,8H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyZPUZGKHNCZNOEA-SECBINFHSA-N
XLogP1.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 8951931) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is ZPUZGKHNCZNOEA-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h4-7,9,14H,3,8H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 349.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).