4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide

C16H8F7NO3S — CID 2739954

IUPAC4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F7NO3S/c1-6-15(9-10(17)11(18)12(19)13(20)14(9)27-6)28(25,26)24-8-4-2-3-7(5-8)16(21,22)23/h2-5,24H,1H3
InChIKeyYBQHOZVSFGTZIT-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.12
Rot. Bonds3

About 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide

4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide (PubChem CID 2739954) has the molecular formula C16H8F7NO3S and a molecular weight of 427.30 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide
PubChem CID2739954
Molecular FormulaC16H8F7NO3S
Molecular Weight427.30 g/mol
Exact Mass427.01
IUPAC Name4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F7NO3S/c1-6-15(9-10(17)11(18)12(19)13(20)14(9)27-6)28(25,26)24-8-4-2-3-7(5-8)16(21,22)23/h2-5,24H,1H3
InChIKeyYBQHOZVSFGTZIT-UHFFFAOYSA-N
XLogP5.12
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide?
The IUPAC name of 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide (CID 2739954) is 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide is Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide?
The InChIKey is YBQHOZVSFGTZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F7NO3S/c1-6-15(9-10(17)11(18)12(19)13(20)14(9)27-6)28(25,26)24-8-4-2-3-7(5-8)16(21,22)23/h2-5,24H,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide?
4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide has a molecular weight of 427.30 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-sulfonamide is sourced from PubChem (CID 2739954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).