[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

C19H19F2NO5S — CID 42935829

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(SC(F)F)cc2)cc1OC
InChIInChI=1S/C19H19F2NO5S/c1-11(17(23)22-13-6-9-15(25-2)16(10-13)26-3)27-18(24)12-4-7-14(8-5-12)28-19(20)21/h4-11,19H,1-3H3,(H,22,23)
InChIKeyNJIZDFCMWGNYDU-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.20
Rot. Bonds8

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 42935829) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID42935829
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(SC(F)F)cc2)cc1OC
InChIInChI=1S/C19H19F2NO5S/c1-11(17(23)22-13-6-9-15(25-2)16(10-13)26-3)27-18(24)12-4-7-14(8-5-12)28-19(20)21/h4-11,19H,1-3H3,(H,22,23)
InChIKeyNJIZDFCMWGNYDU-UHFFFAOYSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383459
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999392
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
N-(3-chloro-4-methoxyphenyl)-4-(difluoromethylsulfanyl)benzamide
CID 24616144
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (CID 42935829) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(SC(F)F)cc2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is NJIZDFCMWGNYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-11(17(23)22-13-6-9-15(25-2)16(10-13)26-3)27-18(24)12-4-7-14(8-5-12)28-19(20)21/h4-11,19H,1-3H3,(H,22,23).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 411.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 42935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).