N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide

C14H13N3O5S — CID 135493698

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-2-5-13(6-3-10)23(21,22)16-15-9-11-8-12(17(19)20)4-7-14(11)18/h2-9,16,18H,1H3/b15-9+
InChIKeySOGPPWOOSMJVHA-OQLLNIDSSA-N
MW335.34 g/mol
LogP1.92
Rot. Bonds5

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 135493698) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID135493698
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-2-5-13(6-3-10)23(21,22)16-15-9-11-8-12(17(19)20)4-7-14(11)18/h2-9,16,18H,1H3/b15-9+
InChIKeySOGPPWOOSMJVHA-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-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 135493698) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is SOGPPWOOSMJVHA-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-10-2-5-13(6-3-10)23(21,22)16-15-9-11-8-12(17(19)20)4-7-14(11)18/h2-9,16,18H,1H3/b15-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide 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-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135493698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).