3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid

C16H15F2NO4S2 — CID 7516358

IUPAC3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid
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)
InChIKeyJSDOPJRBJIFSIX-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.82
Rot. Bonds8

About 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 7516358) has the molecular formula C16H15F2NO4S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID7516358
Molecular FormulaC16H15F2NO4S2
Molecular Weight387.43 g/mol
Exact Mass387.04
IUPAC Name3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid
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)
InChIKeyJSDOPJRBJIFSIX-UHFFFAOYSA-N
XLogP3.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
2-Amino-3-(3-fluorophenyl)propanoic acid; 4-(4-aminophenyl)sulfonylaniline
CID 457720
4-[4-[(4-Methylphenyl)sulfonylamino]phenyl]butanoic acid
CID 13528384
2,2-Dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid
CID 19104275
4-(4-{[(4-Aminophenyl)sulfonyl]amino}phenyl)butanoic acid
CID 129849887
3-[4-[(4-Methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 12642008
2-(4-((4-Aminophenyl)sulfonamido)phenyl)acetic acid
CID 102401420
5-(2-((4-Methylphenyl)sulfonamido)phenyl)pentanoic acid
CID 177217635
4,4,4-Trifluoro-3-[4-[2-(phenylsulfamoyl)phenyl]butylsulfonimidoyl]butanoic acid
CID 176000789
(2S)-2-amino-3-[4-[(4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 177279803
2-[4-(4-Fluorobenzenesulfonamido)phenyl]acetic acid
CID 672063

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid (CID 7516358) is 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid 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]propanoic acid?
The InChIKey is JSDOPJRBJIFSIX-UHFFFAOYSA-N. 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).
What are the key properties of 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 7516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).