N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide

C20H18F2IN3O3S — CID 67074345

IUPACN-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1
InChIInChI=1S/C20H18F2IN3O3S/c1-2-30(27,28)26-14-4-3-5-15(11-14)29-19-9-12(21)8-18(20(19)24)25-17-7-6-13(23)10-16(17)22/h3-11,25-26H,2,24H2,1H3
InChIKeyYXQGBZHLDJQJPC-UHFFFAOYSA-N
MW545.35 g/mol
LogP5.45
Rot. Bonds7

About N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide

N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide (PubChem CID 67074345) has the molecular formula C20H18F2IN3O3S and a molecular weight of 545.35 g/mol. Its IUPAC name is N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
PubChem CID67074345
Molecular FormulaC20H18F2IN3O3S
Molecular Weight545.35 g/mol
Exact Mass545.01
IUPAC NameN-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1
InChIInChI=1S/C20H18F2IN3O3S/c1-2-30(27,28)26-14-4-3-5-15(11-14)29-19-9-12(21)8-18(20(19)24)25-17-7-6-13(23)10-16(17)22/h3-11,25-26H,2,24H2,1H3
InChIKeyYXQGBZHLDJQJPC-UHFFFAOYSA-N
XLogP5.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.35
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide (CID 67074345) is N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2N)c1.
What is the InChIKey of N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The InChIKey is YXQGBZHLDJQJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2IN3O3S/c1-2-30(27,28)26-14-4-3-5-15(11-14)29-19-9-12(21)8-18(20(19)24)25-17-7-6-13(23)10-16(17)22/h3-11,25-26H,2,24H2,1H3.
What are the key properties of N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide has a molecular weight of 545.35 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 67074345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).