N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C14H13N3O5S — CID 135520038

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O5S/c1-10-6-7-12(8-13(10)17(19)20)23(21,22)16-15-9-11-4-2-3-5-14(11)18/h2-9,16,18H,1H3/b15-9+
InChIKeyLXNMDLIWFLFDRK-OQLLNIDSSA-N
MW335.34 g/mol
LogP1.92
Rot. Bonds5

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135520038) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135520038
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O5S/c1-10-6-7-12(8-13(10)17(19)20)23(21,22)16-15-9-11-4-2-3-5-14(11)18/h2-9,16,18H,1H3/b15-9+
InChIKeyLXNMDLIWFLFDRK-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-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135520038) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LXNMDLIWFLFDRK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-10-6-7-12(8-13(10)17(19)20)23(21,22)16-15-9-11-4-2-3-5-14(11)18/h2-9,16,18H,1H3/b15-9+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-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-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135520038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).