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

C14H13N3O6S — CID 137100874

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O6S/c1-23-12-4-7-14(18)10(8-12)9-15-16-24(21,22)13-5-2-11(3-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+
InChIKeyNUUGVCPOUXKWBG-OQLLNIDSSA-N
MW351.34 g/mol
LogP1.62
Rot. Bonds6

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

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 137100874) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
PubChem CID137100874
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O6S/c1-23-12-4-7-14(18)10(8-12)9-15-16-24(21,22)13-5-2-11(3-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+
InChIKeyNUUGVCPOUXKWBG-OQLLNIDSSA-N
XLogP1.62
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide (CID 137100874) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide is COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is NUUGVCPOUXKWBG-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-23-12-4-7-14(18)10(8-12)9-15-16-24(21,22)13-5-2-11(3-6-13)17(19)20/h2-9,16,18H,1H3/b15-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide has a molecular weight of 351.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 137100874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).