4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide

C22H20F2IN3O4S — CID 46195697

IUPAC4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C22H20F2IN3O4S/c1-12(2)33(30,31)28-15-4-3-5-16(11-15)32-20-9-13(23)8-19(21(20)22(26)29)27-18-7-6-14(25)10-17(18)24/h3-12,27-28H,1-2H3,(H2,26,29)
InChIKeyAMNIPZMKVGDWMZ-UHFFFAOYSA-N
MW587.39 g/mol
LogP5.35
Rot. Bonds8

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide (PubChem CID 46195697) has the molecular formula C22H20F2IN3O4S and a molecular weight of 587.39 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide
PubChem CID46195697
Molecular FormulaC22H20F2IN3O4S
Molecular Weight587.39 g/mol
Exact Mass587.02
IUPAC Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C22H20F2IN3O4S/c1-12(2)33(30,31)28-15-4-3-5-16(11-15)32-20-9-13(23)8-19(21(20)22(26)29)27-18-7-6-14(25)10-17(18)24/h3-12,27-28H,1-2H3,(H2,26,29)
InChIKeyAMNIPZMKVGDWMZ-UHFFFAOYSA-N
XLogP5.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.39
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide (CID 46195697) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide is CC(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide?
The InChIKey is AMNIPZMKVGDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN3O4S/c1-12(2)33(30,31)28-15-4-3-5-16(11-15)32-20-9-13(23)8-19(21(20)22(26)29)27-18-7-6-14(25)10-17(18)24/h3-12,27-28H,1-2H3,(H2,26,29).
What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide?
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide has a molecular weight of 587.39 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(propan-2-ylsulfonylamino)phenoxy]benzamide is sourced from PubChem (CID 46195697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).