4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene

C21H17FIN5O3S — CID 174454939

IUPAC4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene
SMILESCc1cc(I)ccc1Nc1ccc(F)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C21H17FIN5O3S/c1-13-10-16(23)5-9-19(13)25-20-8-4-15(22)11-18(20)21(29)26-28-24-12-14-2-6-17(7-3-14)27-32(30)31/h2-11,27H,12H2,1H3,(H-,25,29,30,31)
InChIKeyZIQUQOSZWLRYJJ-UHFFFAOYSA-N
MW565.37 g/mol
LogP5.00
Rot. Bonds7

About 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene

4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene (PubChem CID 174454939) has the molecular formula C21H17FIN5O3S and a molecular weight of 565.37 g/mol. Its IUPAC name is 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene
PubChem CID174454939
Molecular FormulaC21H17FIN5O3S
Molecular Weight565.37 g/mol
Exact Mass565.01
IUPAC Name4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene
SMILESCc1cc(I)ccc1Nc1ccc(F)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C21H17FIN5O3S/c1-13-10-16(23)5-9-19(13)25-20-8-4-15(22)11-18(20)21(29)26-28-24-12-14-2-6-17(7-3-14)27-32(30)31/h2-11,27H,12H2,1H3,(H-,25,29,30,31)
InChIKeyZIQUQOSZWLRYJJ-UHFFFAOYSA-N
XLogP5.00
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene?
The IUPAC name of 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene (CID 174454939) is 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene.
What is the SMILES notation for 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene?
The canonical SMILES for 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene is Cc1cc(I)ccc1Nc1ccc(F)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene?
The InChIKey is ZIQUQOSZWLRYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FIN5O3S/c1-13-10-16(23)5-9-19(13)25-20-8-4-15(22)11-18(20)21(29)26-28-24-12-14-2-6-17(7-3-14)27-32(30)31/h2-11,27H,12H2,1H3,(H-,25,29,30,31).
What are the key properties of 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene?
4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene has a molecular weight of 565.37 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene is sourced from PubChem (CID 174454939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).