N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide

C19H12F5NO2S — CID 23217439

IUPACN-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C19H12F5NO2S/c1-10-9-11(7-8-13(10)20)14-15(21)16(22)17(23)18(24)19(14)25-28(26,27)12-5-3-2-4-6-12/h2-9,25H,1H3
InChIKeyKMUXBKFFFLALSB-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.16
Rot. Bonds4

About N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide

N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide (PubChem CID 23217439) has the molecular formula C19H12F5NO2S and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide
PubChem CID23217439
Molecular FormulaC19H12F5NO2S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC NameN-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C19H12F5NO2S/c1-10-9-11(7-8-13(10)20)14-15(21)16(22)17(23)18(24)19(14)25-28(26,27)12-5-3-2-4-6-12/h2-9,25H,1H3
InChIKeyKMUXBKFFFLALSB-UHFFFAOYSA-N
XLogP5.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide (CID 23217439) is N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide is Cc1cc(-c2c(F)c(F)c(F)c(F)c2NS(=O)(=O)c2ccccc2)ccc1F.
What is the InChIKey of N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide?
The InChIKey is KMUXBKFFFLALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2S/c1-10-9-11(7-8-13(10)20)14-15(21)16(22)17(23)18(24)19(14)25-28(26,27)12-5-3-2-4-6-12/h2-9,25H,1H3.
What are the key properties of N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide?
N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide has a molecular weight of 413.37 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 23217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).