[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

C18H17F2NO4S — CID 7841536

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESO=C(COC(=O)CCOc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H17F2NO4S/c19-18(20)26-15-8-6-13(7-9-15)21-16(22)12-25-17(23)10-11-24-14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H,21,22)
InChIKeyZKVICVMPBOYTDN-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.95
Rot. Bonds9

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 7841536) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID7841536
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESO=C(COC(=O)CCOc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H17F2NO4S/c19-18(20)26-15-8-6-13(7-9-15)21-16(22)12-25-17(23)10-11-24-14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H,21,22)
InChIKeyZKVICVMPBOYTDN-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841332
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 2506763
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 2326558
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 26499511
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467585
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29378856
[2-(4-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2485751
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (CID 7841536) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is O=C(COC(=O)CCOc1ccccc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is ZKVICVMPBOYTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c19-18(20)26-15-8-6-13(7-9-15)21-16(22)12-25-17(23)10-11-24-14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H,21,22).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 381.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 7841536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).