N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide

C13H10BrN3O5S — CID 137100872

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C13H10BrN3O5S/c14-10-1-6-13(18)9(7-10)8-15-16-23(21,22)12-4-2-11(3-5-12)17(19)20/h1-8,16,18H/b15-8+
InChIKeyJLHKKKKVZGFUDI-OVCLIPMQSA-N
MW400.21 g/mol
LogP2.38
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 137100872) has the molecular formula C13H10BrN3O5S and a molecular weight of 400.21 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
PubChem CID137100872
Molecular FormulaC13H10BrN3O5S
Molecular Weight400.21 g/mol
Exact Mass398.95
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C13H10BrN3O5S/c14-10-1-6-13(18)9(7-10)8-15-16-23(21,22)12-4-2-11(3-5-12)17(19)20/h1-8,16,18H/b15-8+
InChIKeyJLHKKKKVZGFUDI-OVCLIPMQSA-N
XLogP2.38
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide (CID 137100872) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is JLHKKKKVZGFUDI-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10BrN3O5S/c14-10-1-6-13(18)9(7-10)8-15-16-23(21,22)12-4-2-11(3-5-12)17(19)20/h1-8,16,18H/b15-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide has a molecular weight of 400.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 137100872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).