[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate

C14H12F2N2O5S — CID 2499400

IUPAC[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC=C(N)[C@@H](C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H12F2N2O5S/c1-8(18)11(6-17)12(19)7-23-13(20)9-2-4-10(5-3-9)24(21,22)14(15)16/h2-5,11,14H,1,7,18H2/t11-/m1/s1
InChIKeyNTYIEGQPQQGIMH-LLVKDONJSA-N
MW358.32 g/mol
LogP1.02
Rot. Bonds7

About [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate

[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499400) has the molecular formula C14H12F2N2O5S and a molecular weight of 358.32 g/mol. Its IUPAC name is [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499400
Molecular FormulaC14H12F2N2O5S
Molecular Weight358.32 g/mol
Exact Mass358.04
IUPAC Name[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC=C(N)[C@@H](C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H12F2N2O5S/c1-8(18)11(6-17)12(19)7-23-13(20)9-2-4-10(5-3-9)24(21,22)14(15)16/h2-5,11,14H,1,7,18H2/t11-/m1/s1
InChIKeyNTYIEGQPQQGIMH-LLVKDONJSA-N
XLogP1.02
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2517007
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679711
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499400) is [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate is C=C(N)[C@@H](C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is NTYIEGQPQQGIMH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H12F2N2O5S/c1-8(18)11(6-17)12(19)7-23-13(20)9-2-4-10(5-3-9)24(21,22)14(15)16/h2-5,11,14H,1,7,18H2/t11-/m1/s1.
What are the key properties of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate?
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 358.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).