4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

C21H13ClFN5O3S2 — CID 71718712

IUPAC4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1cccc(N)n1
InChIInChI=1S/C21H13ClFN5O3S2/c22-19-11-26-21(32-19)28-33(29,30)14-5-7-17(12(8-14)10-24)31-18-6-4-13(23)9-15(18)16-2-1-3-20(25)27-16/h1-9,11H,(H2,25,27)(H,26,28)
InChIKeyKFXNUDOUKHEVNT-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.04
Rot. Bonds6

About 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (PubChem CID 71718712) has the molecular formula C21H13ClFN5O3S2 and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
PubChem CID71718712
Molecular FormulaC21H13ClFN5O3S2
Molecular Weight501.95 g/mol
Exact Mass501.01
IUPAC Name4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1cccc(N)n1
InChIInChI=1S/C21H13ClFN5O3S2/c22-19-11-26-21(32-19)28-33(29,30)14-5-7-17(12(8-14)10-24)31-18-6-4-13(23)9-15(18)16-2-1-3-20(25)27-16/h1-9,11H,(H2,25,27)(H,26,28)
InChIKeyKFXNUDOUKHEVNT-UHFFFAOYSA-N
XLogP5.04
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The IUPAC name of 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (CID 71718712) is 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The canonical SMILES for 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1cccc(N)n1.
What is the InChIKey of 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The InChIKey is KFXNUDOUKHEVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O3S2/c22-19-11-26-21(32-19)28-33(29,30)14-5-7-17(12(8-14)10-24)31-18-6-4-13(23)9-15(18)16-2-1-3-20(25)27-16/h1-9,11H,(H2,25,27)(H,26,28).
What are the key properties of 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide has a molecular weight of 501.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 71718712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).