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

C40H36N4O6S — CID 19314716

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

N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314716) has the molecular formula C40H36N4O6S and a molecular weight of 700.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314716
• Molecular Formula: C40H36N4O6S
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.24
• IUPAC Name: N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-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)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C40H36N4O6S/c1-3-37(40(47)42-35-25-32(44(48)49)20-17-27(35)2)51-34-16-10-15-31(24-34)41-39(46)36(43-38(45)30-13-8-5-9-14-30)23-28-18-21-33(22-19-28)50-26-29-11-6-4-7-12-29/h4-25,37H,3,26H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)/b36-23+
• InChIKey: GLGPTHDTJUKWCG-GOJREDGKSA-N
• XLogP: 8.40
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.82
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314716) is N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)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-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is GLGPTHDTJUKWCG-GOJREDGKSA-N. The full InChI is InChI=1S/C40H36N4O6S/c1-3-37(40(47)42-35-25-32(44(48)49)20-17-27(35)2)51-34-16-10-15-31(24-34)41-39(46)36(43-38(45)30-13-8-5-9-14-30)23-28-18-21-33(22-19-28)50-26-29-11-6-4-7-12-29/h4-25,37H,3,26H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)/b36-23+.

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

N-[(E)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 700.82 g/mol, XLogP of 8.40, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).