N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H32N4O5S2 — CID 22189755

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22189755) has the molecular formula C37H32N4O5S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22189755
• Molecular Formula: C37H32N4O5S2
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.18
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H32N4O5S2/c1-25-10-8-9-15-28(25)24-33(41-35(42)27-13-6-3-7-14-27)36(43)39-29-16-20-31(21-17-29)47-34(26-11-4-2-5-12-26)37(44)40-30-18-22-32(23-19-30)48(38,45)46/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)(H2,38,45,46)/b33-24-
• InChIKey: DLHAFVGKNURUIG-GIBOGKFOSA-N
• XLogP: 6.52
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22189755) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DLHAFVGKNURUIG-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H32N4O5S2/c1-25-10-8-9-15-28(25)24-33(41-35(42)27-13-6-3-7-14-27)36(43)39-29-16-20-31(21-17-29)47-34(26-11-4-2-5-12-26)37(44)40-30-18-22-32(23-19-30)48(38,45)46/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)(H2,38,45,46)/b33-24-.

What are the key properties of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 676.82 g/mol, XLogP of 6.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).