[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C18H17F2NO3S2 — CID 8994548

IUPAC[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C18H17F2NO3S2/c1-11(24-17(23)12-3-7-14(25-2)8-4-12)16(22)21-13-5-9-15(10-6-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyMOKNMOLPULAGDQ-LLVKDONJSA-N
MW397.47 g/mol
LogP4.91
Rot. Bonds7

About [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8994548) has the molecular formula C18H17F2NO3S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8994548
Molecular FormulaC18H17F2NO3S2
Molecular Weight397.47 g/mol
Exact Mass397.06
IUPAC Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C18H17F2NO3S2/c1-11(24-17(23)12-3-7-14(25-2)8-4-12)16(22)21-13-5-9-15(10-6-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyMOKNMOLPULAGDQ-LLVKDONJSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9382977
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994579
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8994548) is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is MOKNMOLPULAGDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2NO3S2/c1-11(24-17(23)12-3-7-14(25-2)8-4-12)16(22)21-13-5-9-15(10-6-13)26-18(19)20/h3-11,18H,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 397.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8994548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).