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

C18H18N2O5S — CID 155521462

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCOc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11+
InChIKeyBNJYMFAWZKZPKJ-GZTJUZNOSA-N
MW374.42 g/mol
LogP1.95
Rot. Bonds6

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

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (PubChem CID 155521462) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
PubChem CID155521462
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
SMILESCOc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11+
InChIKeyBNJYMFAWZKZPKJ-GZTJUZNOSA-N
XLogP1.95
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (CID 155521462) is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is COc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is BNJYMFAWZKZPKJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide?
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 374.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 155521462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).