N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C23H21BrFN3O5S — CID 3400381

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C23H21BrFN3O5S/c1-15-7-9-17(10-8-15)34(31,32)28(20-6-4-3-5-19(20)25)14-22(29)27-26-13-16-11-18(24)23(30)21(12-16)33-2/h3-13,30H,14H2,1-2H3,(H,27,29)
InChIKeyDFQGVHMWNZLEGO-UHFFFAOYSA-N
MW550.41 g/mol
LogP3.96
Rot. Bonds8

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 3400381) has the molecular formula C23H21BrFN3O5S and a molecular weight of 550.41 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID3400381
Molecular FormulaC23H21BrFN3O5S
Molecular Weight550.41 g/mol
Exact Mass549.04
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C23H21BrFN3O5S/c1-15-7-9-17(10-8-15)34(31,32)28(20-6-4-3-5-19(20)25)14-22(29)27-26-13-16-11-18(24)23(30)21(12-16)33-2/h3-13,30H,14H2,1-2H3,(H,27,29)
InChIKeyDFQGVHMWNZLEGO-UHFFFAOYSA-N
XLogP3.96
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 53.96
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'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 136783054
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 135614244
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98095290
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-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
CID 165366783
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 3400381) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cc(C=NNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is DFQGVHMWNZLEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O5S/c1-15-7-9-17(10-8-15)34(31,32)28(20-6-4-3-5-19(20)25)14-22(29)27-26-13-16-11-18(24)23(30)21(12-16)33-2/h3-13,30H,14H2,1-2H3,(H,27,29).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 550.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3400381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).