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

C20H18F2IN3O3S — CID 67073699

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

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

N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide (PubChem CID 67073699) has the molecular formula C20H18F2IN3O3S and a molecular weight of 545.35 g/mol. Its IUPAC name is N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
PubChem CID67073699
Molecular FormulaC20H18F2IN3O3S
Molecular Weight545.35 g/mol
Exact Mass545.01
IUPAC NameN-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(Nc3ccc(I)cc3F)cc(F)c2N)c1
InChIInChI=1S/C20H18F2IN3O3S/c1-2-30(27,28)26-13-4-3-5-15(9-13)29-19-11-14(10-17(22)20(19)24)25-18-7-6-12(23)8-16(18)21/h3-11,25-26H,2,24H2,1H3
InChIKeyPMBJMAFQPWRRPJ-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-3-fluoro-5-(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

Related Compounds

N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
CID 123859246
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
CID 52914056
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
5-[[3-(ethylsulfonylamino)phenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808979
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
N-[3-(2-aminoethoxy)phenyl]ethanesulfonamide
CID 28755028

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide (CID 67073699) is N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(Oc2cc(Nc3ccc(I)cc3F)cc(F)c2N)c1.
What is the InChIKey of N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
The InChIKey is PMBJMAFQPWRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2IN3O3S/c1-2-30(27,28)26-13-4-3-5-15(9-13)29-19-11-14(10-17(22)20(19)24)25-18-7-6-12(23)8-16(18)21/h3-11,25-26H,2,24H2,1H3.
What are the key properties of N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide?
N-[3-[2-amino-3-fluoro-5-(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-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 67073699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).