4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide

C21H15BrF3N3O3S — CID 6904569

IUPAC4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrF3N3O3S/c22-16-7-11-18(12-8-16)32(30,31)28-17-9-5-14(6-10-17)20(29)27-26-13-15-3-1-2-4-19(15)21(23,24)25/h1-13,28H,(H,27,29)/b26-13+
InChIKeyLAEPQURHKBUUBM-LGJNPRDNSA-N
MW526.33 g/mol
LogP5.03
Rot. Bonds6

About 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide

4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 6904569) has the molecular formula C21H15BrF3N3O3S and a molecular weight of 526.33 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID6904569
Molecular FormulaC21H15BrF3N3O3S
Molecular Weight526.33 g/mol
Exact Mass525.00
IUPAC Name4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrF3N3O3S/c22-16-7-11-18(12-8-16)32(30,31)28-17-9-5-14(6-10-17)20(29)27-26-13-15-3-1-2-4-19(15)21(23,24)25/h1-13,28H,(H,27,29)/b26-13+
InChIKeyLAEPQURHKBUUBM-LGJNPRDNSA-N
XLogP5.03
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)sulfamoyl]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 2332306
4-[(4-bromophenyl)sulfonylamino]-N-[(E)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 42991353
4-(benzenesulfonamido)-N-[(Z)-(2-bromophenyl)methylideneamino]benzamide
CID 6076061
4-(benzenesulfonamido)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136867354
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
4-(benzenesulfonamido)-N-[(Z)-(2-chlorophenyl)methylideneamino]benzamide
CID 6114827
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 136782247
4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 6113236
4-(benzenesulfonamido)-N-[(2,3-dichlorophenyl)methylideneamino]benzamide
CID 4119667
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 6904569) is 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is LAEPQURHKBUUBM-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H15BrF3N3O3S/c22-16-7-11-18(12-8-16)32(30,31)28-17-9-5-14(6-10-17)20(29)27-26-13-15-3-1-2-4-19(15)21(23,24)25/h1-13,28H,(H,27,29)/b26-13+.
What are the key properties of 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 526.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6904569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).