N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide

C21H18F2IN3O5S — CID 67073865

IUPACN-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])c1C
InChIInChI=1S/C21H18F2IN3O5S/c1-3-33(30,31)26-16-5-4-6-19(12(16)2)32-20-10-13(22)9-18(21(20)27(28)29)25-17-8-7-14(24)11-15(17)23/h4-11,25-26H,3H2,1-2H3
InChIKeyICXSPDVZYGGPNH-UHFFFAOYSA-N
MW589.36 g/mol
LogP6.08
Rot. Bonds8

About N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide

N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide (PubChem CID 67073865) has the molecular formula C21H18F2IN3O5S and a molecular weight of 589.36 g/mol. Its IUPAC name is N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide
PubChem CID67073865
Molecular FormulaC21H18F2IN3O5S
Molecular Weight589.36 g/mol
Exact Mass589.00
IUPAC NameN-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])c1C
InChIInChI=1S/C21H18F2IN3O5S/c1-3-33(30,31)26-16-5-4-6-19(12(16)2)32-20-10-13(22)9-18(21(20)27(28)29)25-17-8-7-14(24)11-15(17)23/h4-11,25-26H,3H2,1-2H3
InChIKeyICXSPDVZYGGPNH-UHFFFAOYSA-N
XLogP6.08
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.36
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(ethylsulfanylamino)-2-methylphenoxy]-5-fluoro-1-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 89115090
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
CID 123859246
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide?
The IUPAC name of N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide (CID 67073865) is N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])c1C.
What is the InChIKey of N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide?
The InChIKey is ICXSPDVZYGGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2IN3O5S/c1-3-33(30,31)26-16-5-4-6-19(12(16)2)32-20-10-13(22)9-18(21(20)27(28)29)25-17-8-7-14(24)11-15(17)23/h4-11,25-26H,3H2,1-2H3.
What are the key properties of N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide?
N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide has a molecular weight of 589.36 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide is sourced from PubChem (CID 67073865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).