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

C18H17F2NO5S — CID 7624047

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H17F2NO5S/c1-12(18(23)21-16-5-3-2-4-15(16)20)26-17(22)10-11-27(24,25)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyBTHFIGGRPYAXSE-LBPRGKRZSA-N
MW397.40 g/mol
LogP2.70
Rot. Bonds7

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

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7624047) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7624047
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H17F2NO5S/c1-12(18(23)21-16-5-3-2-4-15(16)20)26-17(22)10-11-27(24,25)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyBTHFIGGRPYAXSE-LBPRGKRZSA-N
XLogP2.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623956
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 42899701
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944829
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 7847270
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651210
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624090

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7624047) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is C[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is BTHFIGGRPYAXSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-12(18(23)21-16-5-3-2-4-15(16)20)26-17(22)10-11-27(24,25)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 397.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7624047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).