N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32N4O5S — CID 19306336

About N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306336) has the molecular formula C34H32N4O5S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306336
• Molecular Formula: C34H32N4O5S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.21
• IUPAC Name: N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C34H32N4O5S/c1-4-31(34(41)36-27-18-17-22(2)23(3)19-27)44-28-15-10-14-26(21-28)35-33(40)29(37-32(39)24-11-6-5-7-12-24)20-25-13-8-9-16-30(25)38(42)43/h5-21,31H,4H2,1-3H3,(H,35,40)(H,36,41)(H,37,39)/b29-20+
• InChIKey: JGIZZRBQTXOXJF-ZTKZIYFRSA-N
• XLogP: 7.13
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	7.13
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)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306336) is N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JGIZZRBQTXOXJF-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H32N4O5S/c1-4-31(34(41)36-27-18-17-22(2)23(3)19-27)44-28-15-10-14-26(21-28)35-33(40)29(37-32(39)24-11-6-5-7-12-24)20-25-13-8-9-16-30(25)38(42)43/h5-21,31H,4H2,1-3H3,(H,35,40)(H,36,41)(H,37,39)/b29-20+.

What are the key properties of N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 608.72 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).