N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C39H34BrN3O4S — CID 19314670

About N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314670) has the molecular formula C39H34BrN3O4S and a molecular weight of 720.69 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314670
• Molecular Formula: C39H34BrN3O4S
• Molecular Weight: 720.69 g/mol
• Exact Mass: 719.15
• IUPAC Name: N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C39H34BrN3O4S/c1-2-36(39(46)42-34-19-10-9-18-33(34)40)48-32-17-11-16-30(25-32)41-38(45)35(43-37(44)29-14-7-4-8-15-29)24-27-20-22-31(23-21-27)47-26-28-12-5-3-6-13-28/h3-25,36H,2,26H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b35-24-
• InChIKey: DZDWJVUVPWJDBD-BGDIREAQSA-N
• XLogP: 8.95
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.69
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314670) is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br.

What is the InChIKey of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is DZDWJVUVPWJDBD-BGDIREAQSA-N. The full InChI is InChI=1S/C39H34BrN3O4S/c1-2-36(39(46)42-34-19-10-9-18-33(34)40)48-32-17-11-16-30(25-32)41-38(45)35(43-37(44)29-14-7-4-8-15-29)24-27-20-22-31(23-21-27)47-26-28-12-5-3-6-13-28/h3-25,36H,2,26H2,1H3,(H,41,45)(H,42,46)(H,43,44)/b35-24-.

What are the key properties of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 720.69 g/mol, XLogP of 8.95, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).