4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide

C18H12F4N2O2S — CID 112990183

IUPAC4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-11-1-7-14(8-2-11)27(25,26)24-13-5-3-12(4-6-13)23-16-10-9-15(20)17(21)18(16)22/h1-10,23-24H
InChIKeyHLAUQVODHMSJJD-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.79
Rot. Bonds5

About 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide

4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide (PubChem CID 112990183) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide
PubChem CID112990183
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-11-1-7-14(8-2-11)27(25,26)24-13-5-3-12(4-6-13)23-16-10-9-15(20)17(21)18(16)22/h1-10,23-24H
InChIKeyHLAUQVODHMSJJD-UHFFFAOYSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
CID 764850
4-chloro-N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 1375859
4-fluoro-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]benzenesulfonamide
CID 86814929
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
N-[4-(2,4-difluoroanilino)phenyl]-3-methylbenzenesulfonamide
CID 112989459
4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234
4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 2098781
4-fluoro-N-[6-(4-fluoroanilino)pyridazin-3-yl]benzenesulfonamide
CID 113047314
2,3,4-trifluoro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951370
4-fluoro-N-[4-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 1472868
N-[4-(3-cyanoanilino)phenyl]-4-fluorobenzenesulfonamide
CID 112989988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide (CID 112990183) is 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide?
The InChIKey is HLAUQVODHMSJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c19-11-1-7-14(8-2-11)27(25,26)24-13-5-3-12(4-6-13)23-16-10-9-15(20)17(21)18(16)22/h1-10,23-24H.
What are the key properties of 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide?
4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide has a molecular weight of 396.37 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(2,3,4-trifluoroanilino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112990183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).