N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C38H31Cl2N3O3S — CID 19312666

About N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312666) has the molecular formula C38H31Cl2N3O3S and a molecular weight of 680.66 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312666
• Molecular Formula: C38H31Cl2N3O3S
• Molecular Weight: 680.66 g/mol
• Exact Mass: 679.15
• IUPAC Name: N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C38H31Cl2N3O3S/c1-2-35(38(46)42-33-23-29(39)20-21-32(33)40)47-31-15-9-14-30(24-31)41-37(45)34(43-36(44)28-12-7-4-8-13-28)22-25-16-18-27(19-17-25)26-10-5-3-6-11-26/h3-24,35H,2H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-22+
• InChIKey: WOSMZMFXQGBFQE-PPOKSSTKSA-N
• XLogP: 9.58
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
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)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312666) is N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is WOSMZMFXQGBFQE-PPOKSSTKSA-N. The full InChI is InChI=1S/C38H31Cl2N3O3S/c1-2-35(38(46)42-33-23-29(39)20-21-32(33)40)47-31-15-9-14-30(24-31)41-37(45)34(43-36(44)28-12-7-4-8-13-28)22-25-16-18-27(19-17-25)26-10-5-3-6-11-26/h3-24,35H,2H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-22+.

What are the key properties of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 680.66 g/mol, XLogP of 9.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).