3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate

C16H14F2NO4S2- — CID 9238984

IUPAC3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccccc2SC(F)F)cc1
InChIInChI=1S/C16H15F2NO4S2/c17-16(18)24-14-4-2-1-3-13(14)19-25(22,23)12-8-5-11(6-9-12)7-10-15(20)21/h1-6,8-9,16,19H,7,10H2,(H,20,21)/p-1
InChIKeyVUFDQSVSOFZLMD-UHFFFAOYSA-M
MW386.42 g/mol
LogP2.48
Rot. Bonds8

About 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate

3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate (PubChem CID 9238984) has the molecular formula C16H14F2NO4S2- and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
PubChem CID9238984
Molecular FormulaC16H14F2NO4S2-
Molecular Weight386.42 g/mol
Exact Mass386.03
IUPAC Name3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccccc2SC(F)F)cc1
InChIInChI=1S/C16H15F2NO4S2/c17-16(18)24-14-4-2-1-3-13(14)19-25(22,23)12-8-5-11(6-9-12)7-10-15(20)21/h1-6,8-9,16,19H,7,10H2,(H,20,21)/p-1
InChIKeyVUFDQSVSOFZLMD-UHFFFAOYSA-M
XLogP2.48
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
CID 3303534
2-[4-[[3-(Trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
CID 7042249
4-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 7062499
3-[4-[(4-Fluorophenyl)sulfamoyl]phenyl]propanoate
CID 7516323
3-[4-[(4-Fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516324
3-[4-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
CID 7516357
3-[4-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 7516358
3-[4-[(3-Fluorophenyl)sulfamoyl]phenyl]propanoate
CID 7516384
3-[4-[(3-Fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516385
3-[4-[(2-Fluorophenyl)sulfamoyl]phenyl]propanoate
CID 7516424
3-[4-[(2-Fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516425
3-[4-[(5-Fluoro-2-methylphenyl)sulfamoyl]phenyl]propanoate
CID 7516478

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate (CID 9238984) is 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccccc2SC(F)F)cc1.
What is the InChIKey of 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The InChIKey is VUFDQSVSOFZLMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F2NO4S2/c17-16(18)24-14-4-2-1-3-13(14)19-25(22,23)12-8-5-11(6-9-12)7-10-15(20)21/h1-6,8-9,16,19H,7,10H2,(H,20,21)/p-1.
What are the key properties of 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate has a molecular weight of 386.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 9238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).