[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

C18H17F2NO5S — CID 11938895

IUPAC[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17F2NO5S/c1-11(25-17(23)12-7-3-6-10-15(12)27(2)24)16(22)21-13-8-4-5-9-14(13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-,27-/m0/s1
InChIKeyGPGBSYSBYYNGAB-RNUGCUGFSA-N
MW397.40 g/mol
LogP3.21
Rot. Bonds7

About [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11938895) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11938895
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17F2NO5S/c1-11(25-17(23)12-7-3-6-10-15(12)27(2)24)16(22)21-13-8-4-5-9-14(13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-,27-/m0/s1
InChIKeyGPGBSYSBYYNGAB-RNUGCUGFSA-N
XLogP3.21
TPSA81.70 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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927133
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938821
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938822
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11938895) is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is C[C@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is GPGBSYSBYYNGAB-RNUGCUGFSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-11(25-17(23)12-7-3-6-10-15(12)27(2)24)16(22)21-13-8-4-5-9-14(13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-,27-/m0/s1.
What are the key properties of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 397.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11938895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).