[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate

C19H19F2NO3S — CID 4208027

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F2NO3S/c1-2-16(13-6-4-3-5-7-13)18(24)25-12-17(23)22-14-8-10-15(11-9-14)26-19(20)21/h3-11,16,19H,2,12H2,1H3,(H,22,23)
InChIKeyVYWHPUSBNMGBEH-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.68
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 4208027) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID4208027
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F2NO3S/c1-2-16(13-6-4-3-5-7-13)18(24)25-12-17(23)22-14-8-10-15(11-9-14)26-19(20)21/h3-11,16,19H,2,12H2,1H3,(H,22,23)
InChIKeyVYWHPUSBNMGBEH-UHFFFAOYSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate (CID 4208027) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is VYWHPUSBNMGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-2-16(13-6-4-3-5-7-13)18(24)25-12-17(23)22-14-8-10-15(11-9-14)26-19(20)21/h3-11,16,19H,2,12H2,1H3,(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 379.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 4208027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).