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

C20H15ClFN3O3S — CID 118009968

IUPAC4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C
InChIInChI=1S/C20H15ClFN3O3S/c1-12-7-17(21)19(8-13(12)2)28-18-5-4-16(9-14(18)10-23)29(26,27)25-20-6-3-15(22)11-24-20/h3-9,11H,1-2H3,(H,24,25)
InChIKeyNQKDGVPKOSWPLR-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.96
Rot. Bonds5

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

4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 118009968) has the molecular formula C20H15ClFN3O3S and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID118009968
Molecular FormulaC20H15ClFN3O3S
Molecular Weight431.88 g/mol
Exact Mass431.05
IUPAC Name4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C
InChIInChI=1S/C20H15ClFN3O3S/c1-12-7-17(21)19(8-13(12)2)28-18-5-4-16(9-14(18)10-23)29(26,27)25-20-6-3-15(22)11-24-20/h3-9,11H,1-2H3,(H,24,25)
InChIKeyNQKDGVPKOSWPLR-UHFFFAOYSA-N
XLogP4.96
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 118009968) is 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C.
What is the InChIKey of 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is NQKDGVPKOSWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3S/c1-12-7-17(21)19(8-13(12)2)28-18-5-4-16(9-14(18)10-23)29(26,27)25-20-6-3-15(22)11-24-20/h3-9,11H,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 431.88 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,5-dimethylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118009968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).