4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene

C21H17I2N5O3S — CID 174454978

IUPAC4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene
SMILESCc1cc(I)ccc1Nc1ccc(I)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C21H17I2N5O3S/c1-13-10-15(22)4-8-19(13)25-20-9-5-16(23)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)
InChIKeyTUVKOXBELKHTKG-UHFFFAOYSA-N
MW673.27 g/mol
LogP5.47
Rot. Bonds7

About 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene

4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene (PubChem CID 174454978) has the molecular formula C21H17I2N5O3S and a molecular weight of 673.27 g/mol. Its IUPAC name is 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene.

Molecular Properties

Compound Name4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene
PubChem CID174454978
Molecular FormulaC21H17I2N5O3S
Molecular Weight673.27 g/mol
Exact Mass672.91
IUPAC Name4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene
SMILESCc1cc(I)ccc1Nc1ccc(I)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C21H17I2N5O3S/c1-13-10-15(22)4-8-19(13)25-20-9-5-16(23)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)
InChIKeyTUVKOXBELKHTKG-UHFFFAOYSA-N
XLogP5.47
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.27
LogP ≤ 55.47
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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Related Compounds

4-fluoro-1-(4-iodo-2-methylanilino)-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]benzene
CID 174454939
[5-fluoro-2-(4-iodo-2-methylanilino)benzoyl]imino-[[4-(sulfinoamino)phenyl]methylimino]azanium
CID 174454940
5-iodo-2-(4-iodo-2-methylanilino)benzamide
CID 142657189
1-bromo-2-[4-(4-iodo-2-methylanilino)phenyl]ethanol
CID 174440722
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
N-benzyl-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 10173887
N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837
2-hydroxy-5-iodo-N-(4-iodo-2-methylphenyl)benzamide
CID 86251688
4-(bromomethyl)-N-(4-iodo-2-methylphenyl)benzamide
CID 102851138
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
N-hydroxy-2-(4-iodo-2-methylanilino)benzenesulfonamide
CID 54081464
N-(4-iodo-2-methylphenyl)-N',N'-dipropyloxamide
CID 47335971

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene?
The IUPAC name of 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene (CID 174454978) is 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene.
What is the SMILES notation for 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene?
The canonical SMILES for 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene is Cc1cc(I)ccc1Nc1ccc(I)cc1C(=O)N=[N+]=NCc1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene?
The InChIKey is TUVKOXBELKHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17I2N5O3S/c1-13-10-15(22)4-8-19(13)25-20-9-5-16(23)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-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene?
4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene has a molecular weight of 673.27 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[4-iodo-2-[[4-(sulfinatoamino)phenyl]methyliminoazaniumylidenecarbamoyl]anilino]-2-methylbenzene is sourced from PubChem (CID 174454978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).