[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

C20H23FN2O5S — CID 8553681

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H23FN2O5S/c1-14(28-19(24)12-9-15-7-10-16(21)11-8-15)20(25)22-17-5-4-6-18(13-17)29(26,27)23(2)3/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyRWFRAOZLNVDZIO-AWEZNQCLSA-N
MW422.48 g/mol
LogP2.58
Rot. Bonds8

About [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (PubChem CID 8553681) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
PubChem CID8553681
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H23FN2O5S/c1-14(28-19(24)12-9-15-7-10-16(21)11-8-15)20(25)22-17-5-4-6-18(13-17)29(26,27)23(2)3/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyRWFRAOZLNVDZIO-AWEZNQCLSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527192
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 42900597
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (CID 8553681) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is C[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The InChIKey is RWFRAOZLNVDZIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-14(28-19(24)12-9-15-7-10-16(21)11-8-15)20(25)22-17-5-4-6-18(13-17)29(26,27)23(2)3/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate has a molecular weight of 422.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8553681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).