N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C38H32Cl2N4O3S — CID 19308707

About N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308707) has the molecular formula C38H32Cl2N4O3S and a molecular weight of 695.67 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308707
• Molecular Formula: C38H32Cl2N4O3S
• Molecular Weight: 695.67 g/mol
• Exact Mass: 694.16
• IUPAC Name: N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C38H32Cl2N4O3S/c1-44(2)30-19-16-25(17-20-30)22-34(43-36(45)27-12-7-4-8-13-27)37(46)41-28-14-9-15-31(23-28)48-35(26-10-5-3-6-11-26)38(47)42-29-18-21-32(39)33(40)24-29/h3-24,35H,1-2H3,(H,41,46)(H,42,47)(H,43,45)/b34-22+
• InChIKey: ONQPHHUGBXUONW-PPOKSSTKSA-N
• XLogP: 8.94
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308707) is N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ONQPHHUGBXUONW-PPOKSSTKSA-N. The full InChI is InChI=1S/C38H32Cl2N4O3S/c1-44(2)30-19-16-25(17-20-30)22-34(43-36(45)27-12-7-4-8-13-27)37(46)41-28-14-9-15-31(23-28)48-35(26-10-5-3-6-11-26)38(47)42-29-18-21-32(39)33(40)24-29/h3-24,35H,1-2H3,(H,41,46)(H,42,47)(H,43,45)/b34-22+.

What are the key properties of N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 695.67 g/mol, XLogP of 8.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).