3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C25H25N3O5S — CID 18903426

About 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18903426) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18903426
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C25H25N3O5S/c1-4-23(25(30)27-22-12-11-19(28(31)32)13-16(22)2)34-21-10-6-8-18(15-21)26-24(29)17-7-5-9-20(14-17)33-3/h5-15,23H,4H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: VAYLZQITXZSUFM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18903426) is 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C.

What is the InChIKey of 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is VAYLZQITXZSUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-4-23(25(30)27-22-12-11-19(28(31)32)13-16(22)2)34-21-10-6-8-18(15-21)26-24(29)17-7-5-9-20(14-17)33-3/h5-15,23H,4H2,1-3H3,(H,26,29)(H,27,30).

What are the key properties of 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 479.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18903426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).