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

C40H32N4O5S2 — CID 19311632

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

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311632) has the molecular formula C40H32N4O5S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311632
• Molecular Formula: C40H32N4O5S2
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.18
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C40H32N4O5S2/c41-51(48,49)34-23-21-31(22-24-34)42-40(47)37(28-12-3-1-4-13-28)50-33-19-10-18-32(26-33)43-39(46)36(44-38(45)29-14-5-2-6-15-29)25-30-17-9-16-27-11-7-8-20-35(27)30/h1-26,37H,(H,42,47)(H,43,46)(H,44,45)(H2,41,48,49)/b36-25+
• InChIKey: LTRFJLKSKSGPDR-YRRMYEEHSA-N
• XLogP: 7.37
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	7.37
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-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311632) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

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

The InChIKey is LTRFJLKSKSGPDR-YRRMYEEHSA-N. The full InChI is InChI=1S/C40H32N4O5S2/c41-51(48,49)34-23-21-31(22-24-34)42-40(47)37(28-12-3-1-4-13-28)50-33-19-10-18-32(26-33)43-39(46)36(44-38(45)29-14-5-2-6-15-29)25-30-17-9-16-27-11-7-8-20-35(27)30/h1-26,37H,(H,42,47)(H,43,46)(H,44,45)(H2,41,48,49)/b36-25+.

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

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 712.85 g/mol, XLogP of 7.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).