2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

C19H13F4NO2S2 — CID 91027770

IUPAC2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F
InChIInChI=1S/C19H13F4NO2S2/c20-16-9-12(4-8-18(16)28(24,25)26)13-3-7-15(17(27)10-13)11-1-5-14(6-2-11)19(21,22)23/h1-10,27H,(H2,24,25,26)
InChIKeyKMGFUSZNFBNDJZ-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.11
Rot. Bonds3

About 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 91027770) has the molecular formula C19H13F4NO2S2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID91027770
Molecular FormulaC19H13F4NO2S2
Molecular Weight427.44 g/mol
Exact Mass427.03
IUPAC Name2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F
InChIInChI=1S/C19H13F4NO2S2/c20-16-9-12(4-8-18(16)28(24,25)26)13-3-7-15(17(27)10-13)11-1-5-14(6-2-11)19(21,22)23/h1-10,27H,(H2,24,25,26)
InChIKeyKMGFUSZNFBNDJZ-UHFFFAOYSA-N
XLogP5.11
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.11
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

2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 91456943
4-(4-cyclopentyl-3-sulfanylphenyl)-2-fluorobenzenesulfonamide
CID 91461103
4-(2-aminopropan-2-yl)-2-fluorobenzenesulfonamide
CID 146570721
4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide
CID 91038311
2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25015015
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
2-fluoro-4-(furan-3-yl)benzenesulfonamide
CID 69197344
2-fluoro-4-[4-(4-methylphenyl)thiophen-3-yl]benzenesulfonamide
CID 139972035
4-[4-(4-chlorophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972120
2,5-difluoro-4-[5-oxo-4-[4-(trifluoromethyl)phenyl]-2H-furan-3-yl]benzenesulfonamide
CID 22745488
1,3-difluoro-2-(sulfamoylamino)-5-[4-(trifluoromethyl)phenyl]benzene
CID 11163979
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 91027770) is 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)c(S)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is KMGFUSZNFBNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO2S2/c20-16-9-12(4-8-18(16)28(24,25)26)13-3-7-15(17(27)10-13)11-1-5-14(6-2-11)19(21,22)23/h1-10,27H,(H2,24,25,26).
What are the key properties of 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 427.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 91027770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).