4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C22H19ClFN3O3S — CID 118009960

IUPAC4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O3S/c1-22(2,3)15-4-7-20(18(23)11-15)30-19-8-6-17(10-14(19)12-25)31(28,29)27-21-9-5-16(24)13-26-21/h4-11,13H,1-3H3,(H,26,27)
InChIKeyKRFBTTVKXYRIJS-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.64
Rot. Bonds5

About 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 118009960) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID118009960
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O3S/c1-22(2,3)15-4-7-20(18(23)11-15)30-19-8-6-17(10-14(19)12-25)31(28,29)27-21-9-5-16(24)13-26-21/h4-11,13H,1-3H3,(H,26,27)
InChIKeyKRFBTTVKXYRIJS-UHFFFAOYSA-N
XLogP5.64
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 118009960) is 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is CC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1.
What is the InChIKey of 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is KRFBTTVKXYRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-22(2,3)15-4-7-20(18(23)11-15)30-19-8-6-17(10-14(19)12-25)31(28,29)27-21-9-5-16(24)13-26-21/h4-11,13H,1-3H3,(H,26,27).
What are the key properties of 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 459.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-chlorophenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118009960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).