[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H15FN2O3S — CID 25372727

IUPAC[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@H](C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O3S/c23-16-11-9-14(10-12-16)20(21(25)26)28-22(27)17-6-2-4-8-19(17)29-18-7-3-1-5-15(18)13-24/h1-12,20H,(H2,25,26)/t20-/m0/s1
InChIKeyQDNFJMWBIOQMLM-FQEVSTJZSA-N
MW406.44 g/mol
LogP4.23
Rot. Bonds6

About [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 25372727) has the molecular formula C22H15FN2O3S and a molecular weight of 406.44 g/mol. Its IUPAC name is [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID25372727
Molecular FormulaC22H15FN2O3S
Molecular Weight406.44 g/mol
Exact Mass406.08
IUPAC Name[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@H](C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O3S/c23-16-11-9-14(10-12-16)20(21(25)26)28-22(27)17-6-2-4-8-19(17)29-18-7-3-1-5-15(18)13-24/h1-12,20H,(H2,25,26)/t20-/m0/s1
InChIKeyQDNFJMWBIOQMLM-FQEVSTJZSA-N
XLogP4.23
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(2-amino-2-oxo-1-phenylethyl) 2-(4-fluoroanilino)benzoate
CID 18134973
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832652
[(1R)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 41332962
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 46644464
3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 55822092
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832672
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 25372727) is [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)O[C@H](C(N)=O)c1ccc(F)cc1.
What is the InChIKey of [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is QDNFJMWBIOQMLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H15FN2O3S/c23-16-11-9-14(10-12-16)20(21(25)26)28-22(27)17-6-2-4-8-19(17)29-18-7-3-1-5-15(18)13-24/h1-12,20H,(H2,25,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 406.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 25372727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).