4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C20H12ClFN4O3S — CID 86292165

IUPAC4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N
InChIInChI=1S/C20H12ClFN4O3S/c1-12-6-17(21)19(8-13(12)9-23)29-18-4-3-16(7-14(18)10-24)30(27,28)26-20-5-2-15(22)11-25-20/h2-8,11H,1H3,(H,25,26)
InChIKeyWTHRITNPGPQOGM-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.52
Rot. Bonds5

About 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 86292165) has the molecular formula C20H12ClFN4O3S and a molecular weight of 442.86 g/mol. Its IUPAC name is 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID86292165
Molecular FormulaC20H12ClFN4O3S
Molecular Weight442.86 g/mol
Exact Mass442.03
IUPAC Name4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N
InChIInChI=1S/C20H12ClFN4O3S/c1-12-6-17(21)19(8-13(12)9-23)29-18-4-3-16(7-14(18)10-24)30(27,28)26-20-5-2-15(22)11-25-20/h2-8,11H,1H3,(H,25,26)
InChIKeyWTHRITNPGPQOGM-UHFFFAOYSA-N
XLogP4.52
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 86292165) is 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N.
What is the InChIKey of 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is WTHRITNPGPQOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O3S/c1-12-6-17(21)19(8-13(12)9-23)29-18-4-3-16(7-14(18)10-24)30(27,28)26-20-5-2-15(22)11-25-20/h2-8,11H,1H3,(H,25,26).
What are the key properties of 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 442.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-cyano-4-methylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 86292165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).