4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide

C18H7ClF8N2O3S — CID 3759506

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H7ClF8N2O3S/c19-10-5-7(18(25,26)27)6-28-17(10)32-8-1-3-9(4-2-8)33(30,31)29-16-14(23)12(21)11(20)13(22)15(16)24/h1-6,29H
InChIKeyMEOKXXYYUOHRGV-UHFFFAOYSA-N
MW518.77 g/mol
LogP6.04
Rot. Bonds5

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide (PubChem CID 3759506) has the molecular formula C18H7ClF8N2O3S and a molecular weight of 518.77 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide
PubChem CID3759506
Molecular FormulaC18H7ClF8N2O3S
Molecular Weight518.77 g/mol
Exact Mass517.97
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H7ClF8N2O3S/c19-10-5-7(18(25,26)27)6-28-17(10)32-8-1-3-9(4-2-8)33(30,31)29-16-14(23)12(21)11(20)13(22)15(16)24/h1-6,29H
InChIKeyMEOKXXYYUOHRGV-UHFFFAOYSA-N
XLogP6.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide (CID 3759506) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide is O=S(=O)(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide?
The InChIKey is MEOKXXYYUOHRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7ClF8N2O3S/c19-10-5-7(18(25,26)27)6-28-17(10)32-8-1-3-9(4-2-8)33(30,31)29-16-14(23)12(21)11(20)13(22)15(16)24/h1-6,29H.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide has a molecular weight of 518.77 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide is sourced from PubChem (CID 3759506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).