N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C38H32BrN3O3S — CID 19300987

About N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300987) has the molecular formula C38H32BrN3O3S and a molecular weight of 690.66 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300987
• Molecular Formula: C38H32BrN3O3S
• Molecular Weight: 690.66 g/mol
• Exact Mass: 689.13
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32BrN3O3S/c1-2-35(38(45)42(31-19-8-4-9-20-31)32-21-10-5-11-22-32)46-33-23-13-18-30(26-33)40-37(44)34(25-27-14-12-17-29(39)24-27)41-36(43)28-15-6-3-7-16-28/h3-26,35H,2H2,1H3,(H,40,44)(H,41,43)/b34-25+
• InChIKey: VQSFYMQCNZVENQ-YQCHCMBFSA-N
• XLogP: 9.09
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300987) is N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is VQSFYMQCNZVENQ-YQCHCMBFSA-N. The full InChI is InChI=1S/C38H32BrN3O3S/c1-2-35(38(45)42(31-19-8-4-9-20-31)32-21-10-5-11-22-32)46-33-23-13-18-30(26-33)40-37(44)34(25-27-14-12-17-29(39)24-27)41-36(43)28-15-6-3-7-16-28/h3-26,35H,2H2,1H3,(H,40,44)(H,41,43)/b34-25+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 690.66 g/mol, XLogP of 9.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).