N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C21H17Br2N3O5S — CID 2359495

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1
InChIInChI=1S/C21H17Br2N3O5S/c1-31-16-7-5-15(6-8-16)26-32(29,30)17-4-2-3-14(11-17)21(28)25-24-12-13-9-18(22)20(27)19(23)10-13/h2-12,26-27H,1H3,(H,25,28)
InChIKeyBRSPUDMSTYUOJL-UHFFFAOYSA-N
MW583.26 g/mol
LogP4.49
Rot. Bonds7

About N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 2359495) has the molecular formula C21H17Br2N3O5S and a molecular weight of 583.26 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID2359495
Molecular FormulaC21H17Br2N3O5S
Molecular Weight583.26 g/mol
Exact Mass580.93
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1
InChIInChI=1S/C21H17Br2N3O5S/c1-31-16-7-5-15(6-8-16)26-32(29,30)17-4-2-3-14(11-17)21(28)25-24-12-13-9-18(22)20(27)19(23)10-13/h2-12,26-27H,1H3,(H,25,28)
InChIKeyBRSPUDMSTYUOJL-UHFFFAOYSA-N
XLogP4.49
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.26
LogP ≤ 54.49
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 2359495) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is BRSPUDMSTYUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N3O5S/c1-31-16-7-5-15(6-8-16)26-32(29,30)17-4-2-3-14(11-17)21(28)25-24-12-13-9-18(22)20(27)19(23)10-13/h2-12,26-27H,1H3,(H,25,28).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 583.26 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2359495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).