4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide

C13H9FIN3O5S — CID 3401346

IUPAC4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(I)c(O)c(C=NNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H9FIN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(18(20)21)6-12(15)13(8)19/h1-7,17,19H
InChIKeyKOIHCFAOBHFBAK-UHFFFAOYSA-N
MW465.20 g/mol
LogP2.36
Rot. Bonds5

About 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide

4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 3401346) has the molecular formula C13H9FIN3O5S and a molecular weight of 465.20 g/mol. Its IUPAC name is 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID3401346
Molecular FormulaC13H9FIN3O5S
Molecular Weight465.20 g/mol
Exact Mass464.93
IUPAC Name4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(I)c(O)c(C=NNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H9FIN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(18(20)21)6-12(15)13(8)19/h1-7,17,19H
InChIKeyKOIHCFAOBHFBAK-UHFFFAOYSA-N
XLogP2.36
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.20
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

4-fluoro-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455609
4-fluoro-N-[(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3838711
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135615203
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
N-[(Z)-(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136790506
N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
2-iodo-6-[(4-iodophenyl)iminomethyl]-4-nitrophenol
CID 4080590
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135747210
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 6895990
4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3926873

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 3401346) is 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cc(I)c(O)c(C=NNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is KOIHCFAOBHFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(18(20)21)6-12(15)13(8)19/h1-7,17,19H.
What are the key properties of 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide?
4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 465.20 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3401346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).