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

C16H14F2NO4S2- — CID 7516357

IUPAC3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H15F2NO4S2/c17-16(18)24-13-6-4-12(5-7-13)19-25(22,23)14-8-1-11(2-9-14)3-10-15(20)21/h1-2,4-9,16,19H,3,10H2,(H,20,21)/p-1
InChIKeyJSDOPJRBJIFSIX-UHFFFAOYSA-M
MW386.42 g/mol
LogP2.48
Rot. Bonds8

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

3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate (PubChem CID 7516357) has the molecular formula C16H14F2NO4S2- and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
PubChem CID7516357
Molecular FormulaC16H14F2NO4S2-
Molecular Weight386.42 g/mol
Exact Mass386.03
IUPAC Name3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H15F2NO4S2/c17-16(18)24-13-6-4-12(5-7-13)19-25(22,23)14-8-1-11(2-9-14)3-10-15(20)21/h1-2,4-9,16,19H,3,10H2,(H,20,21)/p-1
InChIKeyJSDOPJRBJIFSIX-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

3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
3-[4-[(4-Methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 12642008
Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650
4,4,4-Trifluoro-3-[4-[2-(phenylsulfamoyl)phenyl]butylsulfonimidoyl]butanoic acid
CID 176000789
Ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 2445668
4-acetyl-N-[4-(difluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 2445826
Ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
CID 3303534
2-[4-[(4-Fluorophenyl)sulfonylamino]phenyl]acetate
CID 3644508
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 3752042
4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic Acid
CID 3796609
3-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 7039852
2-[4-[[3-(Trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
CID 7042249

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate (CID 7516357) is 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
The InChIKey is JSDOPJRBJIFSIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F2NO4S2/c17-16(18)24-13-6-4-12(5-7-13)19-25(22,23)14-8-1-11(2-9-14)3-10-15(20)21/h1-2,4-9,16,19H,3,10H2,(H,20,21)/p-1.
What are the key properties of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate?
3-[4-[[4-(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-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 7516357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).