4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide

C13H11N3O4S — CID 564225

IUPAC4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-9H,(H2,14,19,20)/b15-9+
InChIKeyIJEQJCKQAKELNC-OQLLNIDSSA-N
MW305.32 g/mol
LogP1.99
Rot. Bonds4

About 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide

4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 564225) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID564225
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Name4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-9H,(H2,14,19,20)/b15-9+
InChIKeyIJEQJCKQAKELNC-OQLLNIDSSA-N
XLogP1.99
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide (CID 564225) is 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is IJEQJCKQAKELNC-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-9H,(H2,14,19,20)/b15-9+.
What are the key properties of 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 305.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 564225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).