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

C21H14Cl2FN5O3S — CID 46841500

IUPAC4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIInChI=1S/C21H14Cl2FN5O3S/c22-13-1-2-17(14(8-13)12-3-6-27-20(25)7-12)32-18-10-16(24)19(9-15(18)23)33(30,31)29-21-4-5-26-11-28-21/h1-11H,(H2,25,27)(H,26,28,29)
InChIKeyHHHUWVDIARYYBY-UHFFFAOYSA-N
MW506.35 g/mol
LogP5.16
Rot. Bonds6

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

4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 46841500) 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-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID46841500
Molecular FormulaC21H14Cl2FN5O3S
Molecular Weight506.35 g/mol
Exact Mass505.02
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIInChI=1S/C21H14Cl2FN5O3S/c22-13-1-2-17(14(8-13)12-3-6-27-20(25)7-12)32-18-10-16(24)19(9-15(18)23)33(30,31)29-21-4-5-26-11-28-21/h1-11H,(H2,25,27)(H,26,28,29)
InChIKeyHHHUWVDIARYYBY-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-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 46841500) is 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is HHHUWVDIARYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5O3S/c22-13-1-2-17(14(8-13)12-3-6-27-20(25)7-12)32-18-10-16(24)19(9-15(18)23)33(30,31)29-21-4-5-26-11-28-21/h1-11H,(H2,25,27)(H,26,28,29).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-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-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 46841500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).