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

C17H14ClFN2O4S — CID 155521830

IUPAC(2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14ClFN2O4S/c1-10(22)15(8-11-2-3-12(19)9-16(11)18)17(23)21-13-4-6-14(7-5-13)26(20,24)25/h2-9H,1H3,(H,21,23)(H2,20,24,25)/b15-8+
InChIKeyXOFJOGPCIQVDEZ-OVCLIPMQSA-N
MW396.83 g/mol
LogP2.74
Rot. Bonds5

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

(2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (PubChem CID 155521830) has the molecular formula C17H14ClFN2O4S and a molecular weight of 396.83 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
PubChem CID155521830
Molecular FormulaC17H14ClFN2O4S
Molecular Weight396.83 g/mol
Exact Mass396.03
IUPAC Name(2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14ClFN2O4S/c1-10(22)15(8-11-2-3-12(19)9-16(11)18)17(23)21-13-4-6-14(7-5-13)26(20,24)25/h2-9H,1H3,(H,21,23)(H2,20,24,25)/b15-8+
InChIKeyXOFJOGPCIQVDEZ-OVCLIPMQSA-N
XLogP2.74
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (CID 155521830) is (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is CC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is XOFJOGPCIQVDEZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H14ClFN2O4S/c1-10(22)15(8-11-2-3-12(19)9-16(11)18)17(23)21-13-4-6-14(7-5-13)26(20,24)25/h2-9H,1H3,(H,21,23)(H2,20,24,25)/b15-8+.
What are the key properties of (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
(2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 396.83 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 155521830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).