N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C18H17BrF3N3O5S — CID 137118985

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc(Br)c1O
InChIInChI=1S/C18H17BrF3N3O5S/c1-30-15-7-11(6-14(19)17(15)27)9-23-24-16(26)10-25(31(2,28)29)13-5-3-4-12(8-13)18(20,21)22/h3-9,27H,10H2,1-2H3,(H,24,26)/b23-9-
InChIKeyNHCLBORYXCZJHY-AQHIEDMUSA-N
MW524.32 g/mol
LogP3.10
Rot. Bonds7

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 137118985) has the molecular formula C18H17BrF3N3O5S and a molecular weight of 524.32 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID137118985
Molecular FormulaC18H17BrF3N3O5S
Molecular Weight524.32 g/mol
Exact Mass523.00
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc(Br)c1O
InChIInChI=1S/C18H17BrF3N3O5S/c1-30-15-7-11(6-14(19)17(15)27)9-23-24-16(26)10-25(31(2,28)29)13-5-3-4-12(8-13)18(20,21)22/h3-9,27H,10H2,1-2H3,(H,24,26)/b23-9-
InChIKeyNHCLBORYXCZJHY-AQHIEDMUSA-N
XLogP3.10
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.32
LogP ≤ 53.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 135934026
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 4677632
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
N-(2-methoxy-5-methylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1019072
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6876893
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135659384
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126121836

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 137118985) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is COc1cc(/C=N\NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is NHCLBORYXCZJHY-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H17BrF3N3O5S/c1-30-15-7-11(6-14(19)17(15)27)9-23-24-16(26)10-25(31(2,28)29)13-5-3-4-12(8-13)18(20,21)22/h3-9,27H,10H2,1-2H3,(H,24,26)/b23-9-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 524.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 137118985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).