2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C17H18BrN3O5S — CID 135890915

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1O
InChIInChI=1S/C17H18BrN3O5S/c1-26-15-9-5-6-12(17(15)23)10-19-20-16(22)11-21(27(2,24)25)14-8-4-3-7-13(14)18/h3-10,23H,11H2,1-2H3,(H,20,22)/b19-10-
InChIKeyAHOJPSNDFGAWIK-GRSHGNNSSA-N
MW456.32 g/mol
LogP2.08
Rot. Bonds7

About 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135890915) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135890915
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1O
InChIInChI=1S/C17H18BrN3O5S/c1-26-15-9-5-6-12(17(15)23)10-19-20-16(22)11-21(27(2,24)25)14-8-4-3-7-13(14)18/h3-10,23H,11H2,1-2H3,(H,20,22)/b19-10-
InChIKeyAHOJPSNDFGAWIK-GRSHGNNSSA-N
XLogP2.08
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.08
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 3618389
2-(2-bromo-N-methylsulfonylanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3909371
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044726
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 126189694
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137107833
[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 2274892
2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5076592
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137150847
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951633

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135890915) is 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1O.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is AHOJPSNDFGAWIK-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c1-26-15-9-5-6-12(17(15)23)10-19-20-16(22)11-21(27(2,24)25)14-8-4-3-7-13(14)18/h3-10,23H,11H2,1-2H3,(H,20,22)/b19-10-.
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 456.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135890915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).