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

C21H18F2IN3O4S — CID 46186796

IUPAC2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C21H18F2IN3O4S/c1-2-32(29,30)27-14-4-3-5-15(11-14)31-19-9-12(22)8-18(20(19)21(25)28)26-17-7-6-13(24)10-16(17)23/h3-11,26-27H,2H2,1H3,(H2,25,28)
InChIKeyWUDZJQWBTPHKFV-UHFFFAOYSA-N
MW573.36 g/mol
LogP4.97
Rot. Bonds8

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

2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 46186796) has the molecular formula C21H18F2IN3O4S and a molecular weight of 573.36 g/mol. Its IUPAC name is 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID46186796
Molecular FormulaC21H18F2IN3O4S
Molecular Weight573.36 g/mol
Exact Mass573.00
IUPAC Name2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIInChI=1S/C21H18F2IN3O4S/c1-2-32(29,30)27-14-4-3-5-15(11-14)31-19-9-12(22)8-18(20(19)21(25)28)26-17-7-6-13(24)10-16(17)23/h3-11,26-27H,2H2,1H3,(H2,25,28)
InChIKeyWUDZJQWBTPHKFV-UHFFFAOYSA-N
XLogP4.97
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.36
LogP ≤ 54.97
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 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 46186796) is 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is CCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1.
What is the InChIKey of 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is WUDZJQWBTPHKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2IN3O4S/c1-2-32(29,30)27-14-4-3-5-15(11-14)31-19-9-12(22)8-18(20(19)21(25)28)26-17-7-6-13(24)10-16(17)23/h3-11,26-27H,2H2,1H3,(H2,25,28).
What are the key properties of 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 573.36 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 46186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).