(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide

C17H15N3O6S — CID 155554800

IUPAC(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N3O6S/c1-11(21)16(10-12-3-2-4-14(9-12)20(23)24)17(22)19-13-5-7-15(8-6-13)27(18,25)26/h2-10H,1H3,(H,19,22)(H2,18,25,26)/b16-10+
InChIKeyOKVFYCSQWCMGLT-MHWRWJLKSA-N
MW389.39 g/mol
LogP1.85
Rot. Bonds6

About (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide

(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (PubChem CID 155554800) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
PubChem CID155554800
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N3O6S/c1-11(21)16(10-12-3-2-4-14(9-12)20(23)24)17(22)19-13-5-7-15(8-6-13)27(18,25)26/h2-10H,1H3,(H,19,22)(H2,18,25,26)/b16-10+
InChIKeyOKVFYCSQWCMGLT-MHWRWJLKSA-N
XLogP1.85
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (CID 155554800) is (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is OKVFYCSQWCMGLT-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-11(21)16(10-12-3-2-4-14(9-12)20(23)24)17(22)19-13-5-7-15(8-6-13)27(18,25)26/h2-10H,1H3,(H,19,22)(H2,18,25,26)/b16-10+.
What are the key properties of (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
(2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 389.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-nitrophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 155554800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).