[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C14H15F2NO5S — CID 8951920

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H15F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h3-7,9,14H,1,8H2,2H3,(H,17,18)/t9-/m0/s1
InChIKeyDTJJBELXBWVZCL-VIFPVBQESA-N
MW347.34 g/mol
LogP1.53
Rot. Bonds7

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951920) has the molecular formula C14H15F2NO5S and a molecular weight of 347.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951920
Molecular FormulaC14H15F2NO5S
Molecular Weight347.34 g/mol
Exact Mass347.06
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H15F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h3-7,9,14H,1,8H2,2H3,(H,17,18)/t9-/m0/s1
InChIKeyDTJJBELXBWVZCL-VIFPVBQESA-N
XLogP1.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951931
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2669904
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382937
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679992
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 8951920) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is C=CCNC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is DTJJBELXBWVZCL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15F2NO5S/c1-3-8-17-12(18)9(2)22-13(19)10-4-6-11(7-5-10)23(20,21)14(15)16/h3-7,9,14H,1,8H2,2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 347.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).