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

C17H15ClN2O4S — CID 155527145

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15ClN2O4S/c1-11(21)16(10-12-2-4-13(18)5-3-12)17(22)20-14-6-8-15(9-7-14)25(19,23)24/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b16-10+
InChIKeyGQEQFIWWXCJNPT-MHWRWJLKSA-N
MW378.84 g/mol
LogP2.60
Rot. Bonds5

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

(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (PubChem CID 155527145) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
PubChem CID155527145
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15ClN2O4S/c1-11(21)16(10-12-2-4-13(18)5-3-12)17(22)20-14-6-8-15(9-7-14)25(19,23)24/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b16-10+
InChIKeyGQEQFIWWXCJNPT-MHWRWJLKSA-N
XLogP2.60
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.60
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-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (CID 155527145) is (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is GQEQFIWWXCJNPT-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-11(21)16(10-12-2-4-13(18)5-3-12)17(22)20-14-6-8-15(9-7-14)25(19,23)24/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b16-10+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 378.84 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 155527145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).