[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium

C21H18FIN5O3S+ — CID 174454940

IUPAC[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium
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)/p+1
InChIKeyZIQUQOSZWLRYJJ-UHFFFAOYSA-O
MW566.38 g/mol
LogP5.34
Rot. Bonds7

About [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium

[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium (PubChem CID 174454940) has the molecular formula C21H18FIN5O3S+ and a molecular weight of 566.38 g/mol. Its IUPAC name is [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium.

Molecular Properties

Compound Name[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium
PubChem CID174454940
Molecular FormulaC21H18FIN5O3S+
Molecular Weight566.38 g/mol
Exact Mass566.02
IUPAC Name[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium
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)/p+1
InChIKeyZIQUQOSZWLRYJJ-UHFFFAOYSA-O
XLogP5.34
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.38
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene
CID 174454939
4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene
CID 174454978
N-benzyl-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 10173887
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2H-tetrazol-5-yl)benzamide
CID 10216768
5-iodo-2-(4-iodo-2-methylanilino)benzamide
CID 142657189
N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22271689
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
2-(2-acetyl-4-fluorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide
CID 112774643
N-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-2-methoxybenzamide
CID 174430701
1-bromo-2-[4-(4-iodo-2-methylanilino)phenyl]ethanol
CID 174440722
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10173990
1-(5-fluoro-2-methylphenyl)-2-(4-iodophenyl)ethanone
CID 65477472

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium?
The IUPAC name of [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium (CID 174454940) is [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium.
What is the SMILES notation for [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium?
The canonical SMILES for [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium is Cc1cc(I)ccc1Nc1ccc(F)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)O)cc1.
What is the InChIKey of [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium?
The InChIKey is ZIQUQOSZWLRYJJ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium?
[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium has a molecular weight of 566.38 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium is sourced from PubChem (CID 174454940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).