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

C36H29ClN4O5S2 — CID 21384537

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

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384537) has the molecular formula C36H29ClN4O5S2 and a molecular weight of 697.24 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21384537
• Molecular Formula: C36H29ClN4O5S2
• Molecular Weight: 697.24 g/mol
• Exact Mass: 696.13
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H29ClN4O5S2/c37-27-13-11-24(12-14-27)23-32(41-34(42)26-9-5-2-6-10-26)35(43)39-28-15-19-30(20-16-28)47-33(25-7-3-1-4-8-25)36(44)40-29-17-21-31(22-18-29)48(38,45)46/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)(H2,38,45,46)/b32-23-
• InChIKey: YDYZPPYNEVGBGK-SJIPCVTESA-N
• XLogP: 6.87
• 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	697.24
LogP ≤ 5	6.87
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-(4-chlorophenyl)-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-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384537) is N-[(Z)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

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

The InChIKey is YDYZPPYNEVGBGK-SJIPCVTESA-N. The full InChI is InChI=1S/C36H29ClN4O5S2/c37-27-13-11-24(12-14-27)23-32(41-34(42)26-9-5-2-6-10-26)35(43)39-28-15-19-30(20-16-28)47-33(25-7-3-1-4-8-25)36(44)40-29-17-21-31(22-18-29)48(38,45)46/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)(H2,38,45,46)/b32-23-.

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

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 697.24 g/mol, XLogP of 6.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).