[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

C18H16ClF2NO3S — CID 7650981

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClF2NO3S/c1-11(18(24)22-16-7-4-13(21)10-15(16)19)25-17(23)8-9-26-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyDEMXAVAJXLFXND-NSHDSACASA-N
MW399.85 g/mol
LogP4.67
Rot. Bonds7

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650981) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650981
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClF2NO3S/c1-11(18(24)22-16-7-4-13(21)10-15(16)19)25-17(23)8-9-26-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyDEMXAVAJXLFXND-NSHDSACASA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506058
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650981) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is C[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is DEMXAVAJXLFXND-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c1-11(18(24)22-16-7-4-13(21)10-15(16)19)25-17(23)8-9-26-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 399.85 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).