methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate

C18H17F2NO4S — CID 8639929

IUPACmethyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO4S/c1-11(25-14-5-3-4-12(10-14)17(23)24-2)16(22)21-13-6-8-15(9-7-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyDLXAQSIQBPDQIL-LLVKDONJSA-N
MW381.40 g/mol
LogP4.19
Rot. Bonds7

About methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate

methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 8639929) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID8639929
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Namemethyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO4S/c1-11(25-14-5-3-4-12(10-14)17(23)24-2)16(22)21-13-6-8-15(9-7-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyDLXAQSIQBPDQIL-LLVKDONJSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
methyl 4-[2-(3-methoxyphenoxy)propanoylamino]benzoate
CID 19203887
2-(4-cyanophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 78773604
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
methyl 3-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7989999
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7985251
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate (CID 8639929) is methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1cccc(O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is DLXAQSIQBPDQIL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-11(25-14-5-3-4-12(10-14)17(23)24-2)16(22)21-13-6-8-15(9-7-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate?
methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 381.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 8639929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).