[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C19H21FN2O5S — CID 8957480

IUPAC[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O5S/c1-13-7-4-5-10-17(13)22(28(3,25)26)12-18(23)27-14(2)19(24)21-16-9-6-8-15(20)11-16/h4-11,14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyZUAAOWHIHLTOKU-CQSZACIVSA-N
MW408.45 g/mol
LogP2.47
Rot. Bonds7

About [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8957480) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8957480
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O5S/c1-13-7-4-5-10-17(13)22(28(3,25)26)12-18(23)27-14(2)19(24)21-16-9-6-8-15(20)11-16/h4-11,14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyZUAAOWHIHLTOKU-CQSZACIVSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357491
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508333
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957482
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957484
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
[2-(3-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508389
methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155917
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357476
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1322792
(2S)-N-(3-fluorophenyl)-2-methylsulfonylpropanamide
CID 51947115

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8957480) is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is ZUAAOWHIHLTOKU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-13-7-4-5-10-17(13)22(28(3,25)26)12-18(23)27-14(2)19(24)21-16-9-6-8-15(20)11-16/h4-11,14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 408.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8957480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).