[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

C18H16FN3O5S — CID 8948938

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FN3O5S/c1-12(18(24)22-15-4-2-3-14(19)9-15)27-17(23)11-21-28(25,26)16-7-5-13(10-20)6-8-16/h2-9,12,21H,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyWHHGYAQQOCMXQA-LBPRGKRZSA-N
MW405.41 g/mol
LogP1.55
Rot. Bonds7

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 8948938) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID8948938
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FN3O5S/c1-12(18(24)22-15-4-2-3-14(19)9-15)27-17(23)11-21-28(25,26)16-7-5-13(10-20)6-8-16/h2-9,12,21H,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyWHHGYAQQOCMXQA-LBPRGKRZSA-N
XLogP1.55
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736148
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961631
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 8948938) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is WHHGYAQQOCMXQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-12(18(24)22-15-4-2-3-14(19)9-15)27-17(23)11-21-28(25,26)16-7-5-13(10-20)6-8-16/h2-9,12,21H,11H2,1H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate has a molecular weight of 405.41 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 8948938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).