ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

C16H15F2NO4S2 — CID 2445668

IUPACethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H15F2NO4S2/c1-2-23-15(20)11-3-9-14(10-4-11)25(21,22)19-12-5-7-13(8-6-12)24-16(17)18/h3-10,16,19H,2H2,1H3
InChIKeyOVQFEHQJHXZCEB-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.98
Rot. Bonds7

About ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (PubChem CID 2445668) has the molecular formula C16H15F2NO4S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
PubChem CID2445668
Molecular FormulaC16H15F2NO4S2
Molecular Weight387.43 g/mol
Exact Mass387.04
IUPAC Nameethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H15F2NO4S2/c1-2-23-15(20)11-3-9-14(10-4-11)25(21,22)19-12-5-7-13(8-6-12)24-16(17)18/h3-10,16,19H,2H2,1H3
InChIKeyOVQFEHQJHXZCEB-UHFFFAOYSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate 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 ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (CID 2445668) is ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The InChIKey is OVQFEHQJHXZCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4S2/c1-2-23-15(20)11-3-9-14(10-4-11)25(21,22)19-12-5-7-13(8-6-12)24-16(17)18/h3-10,16,19H,2H2,1H3.
What are the key properties of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate has a molecular weight of 387.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2445668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).