3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide

C12H11FIN3O2S — CID 79769202

IUPAC3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide
SMILESNc1cc(Nc2ccc(F)cc2I)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H11FIN3O2S/c13-7-1-2-12(11(14)3-7)17-9-4-8(15)5-10(6-9)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyATAVWLTXOWRCEL-UHFFFAOYSA-N
MW407.21 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide

3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide (PubChem CID 79769202) has the molecular formula C12H11FIN3O2S and a molecular weight of 407.21 g/mol. Its IUPAC name is 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide
PubChem CID79769202
Molecular FormulaC12H11FIN3O2S
Molecular Weight407.21 g/mol
Exact Mass406.96
IUPAC Name3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide
SMILESNc1cc(Nc2ccc(F)cc2I)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H11FIN3O2S/c13-7-1-2-12(11(14)3-7)17-9-4-8(15)5-10(6-9)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyATAVWLTXOWRCEL-UHFFFAOYSA-N
XLogP2.40
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-fluoro-2-iodoanilino)benzenesulfonamide
CID 115992857
3-amino-N-(4-fluoro-2-iodophenyl)benzenesulfonamide
CID 79768613
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692013
3-amino-5-(4-ethylanilino)benzenesulfonamide
CID 60987876
3-amino-5-(2-bromo-6-fluoroanilino)benzenesulfonamide
CID 107596684
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
CID 60877088
1-N-(2,4-difluorophenyl)-2-iodobenzene-1,4-diamine
CID 66094766
3,5-difluoro-1-N-(4-fluoro-2-iodophenyl)benzene-1,2-diamine
CID 113325343
5-amino-N-(4-fluoro-2-iodophenyl)-2,3-dimethylbenzenesulfonamide
CID 79757817
N-(4-fluoro-2-iodophenyl)-1-methylsulfonylmethanesulfonamide
CID 82843139
4-fluoro-2-iodobenzenesulfonamide
CID 112729762
5-amino-2-fluoro-N-(4-fluoro-2-iodophenyl)-3-methylbenzenesulfonamide
CID 80640992

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide?
The IUPAC name of 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide (CID 79769202) is 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide is Nc1cc(Nc2ccc(F)cc2I)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide?
The InChIKey is ATAVWLTXOWRCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FIN3O2S/c13-7-1-2-12(11(14)3-7)17-9-4-8(15)5-10(6-9)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19).
What are the key properties of 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide?
3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide has a molecular weight of 407.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide is sourced from PubChem (CID 79769202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).