N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide

C14H13N3O5S — CID 137100879

IUPACN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESCc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O5S/c1-10-2-7-14(18)11(8-10)9-15-16-23(21,22)13-5-3-12(4-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+
InChIKeyCYKHXKISXOZXCI-OQLLNIDSSA-N
MW335.34 g/mol
LogP1.92
Rot. Bonds5

About N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide

N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 137100879) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide
PubChem CID137100879
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESCc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O5S/c1-10-2-7-14(18)11(8-10)9-15-16-23(21,22)13-5-3-12(4-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+
InChIKeyCYKHXKISXOZXCI-OQLLNIDSSA-N
XLogP1.92
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.92
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)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide (CID 137100879) is N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide is Cc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is CYKHXKISXOZXCI-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-10-2-7-14(18)11(8-10)9-15-16-23(21,22)13-5-3-12(4-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide has a molecular weight of 335.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 137100879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).