2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C23H22IN3O5S — CID 137131124

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C23H22IN3O5S/c1-2-32-22-14-17(8-13-21(22)28)15-25-26-23(29)16-27(19-11-9-18(24)10-12-19)33(30,31)20-6-4-3-5-7-20/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15-
InChIKeyNZYYADTVKOXGBG-MYYYXRDXSA-N
MW579.42 g/mol
LogP3.74
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137131124) has the molecular formula C23H22IN3O5S and a molecular weight of 579.42 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137131124
Molecular FormulaC23H22IN3O5S
Molecular Weight579.42 g/mol
Exact Mass579.03
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C23H22IN3O5S/c1-2-32-22-14-17(8-13-21(22)28)15-25-26-23(29)16-27(19-11-9-18(24)10-12-19)33(30,31)20-6-4-3-5-7-20/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15-
InChIKeyNZYYADTVKOXGBG-MYYYXRDXSA-N
XLogP3.74
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137077728
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6258993
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136905651

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 137131124) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is NZYYADTVKOXGBG-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H22IN3O5S/c1-2-32-22-14-17(8-13-21(22)28)15-25-26-23(29)16-27(19-11-9-18(24)10-12-19)33(30,31)20-6-4-3-5-7-20/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 579.42 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137131124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).