2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C28H24BrN3O5S — CID 137162618

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H24BrN3O5S/c1-37-26-17-21(16-24(29)27(26)33)18-30-31-28(34)23-14-8-9-15-25(23)32(19-20-10-4-2-5-11-20)38(35,36)22-12-6-3-7-13-22/h2-18,33H,19H2,1H3,(H,31,34)/b30-18-
InChIKeyJTOWALHCOYMGLN-YKQZZPSBSA-N
MW594.49 g/mol
LogP5.32
Rot. Bonds9

About 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137162618) has the molecular formula C28H24BrN3O5S and a molecular weight of 594.49 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID137162618
Molecular FormulaC28H24BrN3O5S
Molecular Weight594.49 g/mol
Exact Mass593.06
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H24BrN3O5S/c1-37-26-17-21(16-24(29)27(26)33)18-30-31-28(34)23-14-8-9-15-25(23)32(19-20-10-4-2-5-11-20)38(35,36)22-12-6-3-7-13-22/h2-18,33H,19H2,1H3,(H,31,34)/b30-18-
InChIKeyJTOWALHCOYMGLN-YKQZZPSBSA-N
XLogP5.32
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.49
LogP ≤ 55.32
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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 43878970
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
2-[benzyl(methylsulfonyl)amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878820
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5076592
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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 137162618) is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JTOWALHCOYMGLN-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H24BrN3O5S/c1-37-26-17-21(16-24(29)27(26)33)18-30-31-28(34)23-14-8-9-15-25(23)32(19-20-10-4-2-5-11-20)38(35,36)22-12-6-3-7-13-22/h2-18,33H,19H2,1H3,(H,31,34)/b30-18-.
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 594.49 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137162618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).