4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide

C21H14Cl2FN5O3S — CID 46841934

IUPAC4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)ccn1
InChIInChI=1S/C21H14Cl2FN5O3S/c22-13-3-4-17(14(9-13)12-5-7-26-20(25)8-12)32-18-11-16(24)19(10-15(18)23)33(30,31)29-21-2-1-6-27-28-21/h1-11H,(H2,25,26)(H,28,29)
InChIKeyJFGMZYJALNKHMD-UHFFFAOYSA-N
MW506.35 g/mol
LogP5.16
Rot. Bonds6

About 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide

4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 46841934) has the molecular formula C21H14Cl2FN5O3S and a molecular weight of 506.35 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID46841934
Molecular FormulaC21H14Cl2FN5O3S
Molecular Weight506.35 g/mol
Exact Mass505.02
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)ccn1
InChIInChI=1S/C21H14Cl2FN5O3S/c22-13-3-4-17(14(9-13)12-5-7-26-20(25)8-12)32-18-11-16(24)19(10-15(18)23)33(30,31)29-21-2-1-6-27-28-21/h1-11H,(H2,25,26)(H,28,29)
InChIKeyJFGMZYJALNKHMD-UHFFFAOYSA-N
XLogP5.16
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.35
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide (CID 46841934) is 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide is Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is JFGMZYJALNKHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5O3S/c22-13-3-4-17(14(9-13)12-5-7-26-20(25)8-12)32-18-11-16(24)19(10-15(18)23)33(30,31)29-21-2-1-6-27-28-21/h1-11H,(H2,25,26)(H,28,29).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 506.35 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 46841934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).