N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C36H36N4O5S — CID 19311260

About N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311260) has the molecular formula C36H36N4O5S and a molecular weight of 636.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311260
• Molecular Formula: C36H36N4O5S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.24
• IUPAC Name: N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C36H36N4O5S/c1-5-33(36(43)38-31-22-29(40(44)45)19-14-24(31)4)46-30-13-9-12-28(21-30)37-35(42)32(39-34(41)27-10-7-6-8-11-27)20-25-15-17-26(18-16-25)23(2)3/h6-23,33H,5H2,1-4H3,(H,37,42)(H,38,43)(H,39,41)/b32-20+
• InChIKey: AMKDNWHBDJQFTR-UZWMFBFFSA-N
• XLogP: 7.95
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	7.95
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-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311260) is N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is AMKDNWHBDJQFTR-UZWMFBFFSA-N. The full InChI is InChI=1S/C36H36N4O5S/c1-5-33(36(43)38-31-22-29(40(44)45)19-14-24(31)4)46-30-13-9-12-28(21-30)37-35(42)32(39-34(41)27-10-7-6-8-11-27)20-25-15-17-26(18-16-25)23(2)3/h6-23,33H,5H2,1-4H3,(H,37,42)(H,38,43)(H,39,41)/b32-20+.

What are the key properties of N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 636.77 g/mol, XLogP of 7.95, 12 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-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).