N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C40H35BrFN3O4S — CID 99665543

About N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 99665543) has the molecular formula C40H35BrFN3O4S and a molecular weight of 752.71 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 99665543
• Molecular Formula: C40H35BrFN3O4S
• Molecular Weight: 752.71 g/mol
• Exact Mass: 751.15
• IUPAC Name: N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: CCCCOc1ccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3F)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C40H35BrFN3O4S/c1-2-3-25-49-32-21-17-30(18-22-32)44-40(48)37(28-9-5-4-6-10-28)50-33-23-19-31(20-24-33)43-39(47)36(26-27-13-15-29(41)16-14-27)45-38(46)34-11-7-8-12-35(34)42/h4-24,26,37H,2-3,25H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b36-26+/t37-/m1/s1
• InChIKey: ZCIULIKWUWBBJO-WYGFWKCJSA-N
• XLogP: 9.65
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.71
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 99665543) is N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is CCCCOc1ccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3F)cc2)c2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The InChIKey is ZCIULIKWUWBBJO-WYGFWKCJSA-N. The full InChI is InChI=1S/C40H35BrFN3O4S/c1-2-3-25-49-32-21-17-30(18-22-32)44-40(48)37(28-9-5-4-6-10-28)50-33-23-19-31(20-24-33)43-39(47)36(26-27-13-15-29(41)16-14-27)45-38(46)34-11-7-8-12-35(34)42/h4-24,26,37H,2-3,25H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b36-26+/t37-/m1/s1.

What are the key properties of N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 752.71 g/mol, XLogP of 9.65, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 99665543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).