2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

C19H12F5NO2S2 — CID 91456943

IUPAC2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F
InChIInChI=1S/C19H12F5NO2S2/c20-15-7-12(8-16(21)18(15)29(25,26)27)11-3-6-14(17(28)9-11)10-1-4-13(5-2-10)19(22,23)24/h1-9,28H,(H2,25,26,27)
InChIKeyUSOLZKSFVBPHHT-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.25
Rot. Bonds3

About 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 91456943) has the molecular formula C19H12F5NO2S2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID91456943
Molecular FormulaC19H12F5NO2S2
Molecular Weight445.43 g/mol
Exact Mass445.02
IUPAC Name2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F
InChIInChI=1S/C19H12F5NO2S2/c20-15-7-12(8-16(21)18(15)29(25,26)27)11-3-6-14(17(28)9-11)10-1-4-13(5-2-10)19(22,23)24/h1-9,28H,(H2,25,26,27)
InChIKeyUSOLZKSFVBPHHT-UHFFFAOYSA-N
XLogP5.25
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 91027770
4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide
CID 91038311
4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
CID 91058771
1,3-difluoro-2-(sulfamoylamino)-5-[4-(trifluoromethyl)phenyl]benzene
CID 11163979
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
2-bromo-6-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
CID 68834288
2,4,6-trifluorobenzenesulfonamide
CID 2778291
2-chloro-4-(sulfamoylamino)-1-[4-(trifluoromethyl)phenyl]benzene
CID 11428075
2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25015015
2,7-dihydroxy-3,6-bis[4-(trifluoromethyl)phenyl]fluoren-9-one
CID 145313593
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
1-fluoro-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]benzene
CID 119018049

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 91456943) is 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is USOLZKSFVBPHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2S2/c20-15-7-12(8-16(21)18(15)29(25,26)27)11-3-6-14(17(28)9-11)10-1-4-13(5-2-10)19(22,23)24/h1-9,28H,(H2,25,26,27).
What are the key properties of 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 445.43 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 91456943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).