N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H29BrN4O5S — CID 19315075

About N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315075) has the molecular formula C37H29BrN4O5S and a molecular weight of 721.63 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315075
• Molecular Formula: C37H29BrN4O5S
• Molecular Weight: 721.63 g/mol
• Exact Mass: 720.10
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C37H29BrN4O5S/c1-24-20-30(42(46)47)18-19-32(24)40-37(45)34(26-11-4-2-5-12-26)48-31-17-9-16-29(23-31)39-36(44)33(22-25-10-8-15-28(38)21-25)41-35(43)27-13-6-3-7-14-27/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b33-22+
• InChIKey: RPTZBXSXAMYLAN-STKMKYKTSA-N
• XLogP: 8.55
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.63
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315075) is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)c1ccccc1.

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

The InChIKey is RPTZBXSXAMYLAN-STKMKYKTSA-N. The full InChI is InChI=1S/C37H29BrN4O5S/c1-24-20-30(42(46)47)18-19-32(24)40-37(45)34(26-11-4-2-5-12-26)48-31-17-9-16-29(23-31)39-36(44)33(22-25-10-8-15-28(38)21-25)41-35(43)27-13-6-3-7-14-27/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b33-22+.

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

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 721.63 g/mol, XLogP of 8.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).