N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C32H26N4O7S — CID 71957007

About N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 71957007) has the molecular formula C32H26N4O7S and a molecular weight of 610.65 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 71957007
• Molecular Formula: C32H26N4O7S
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.15
• IUPAC Name: N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3cc(C)ccc3OC)C2=O)cc1
• InChI: InChI=1S/C32H26N4O7S/c1-19-7-16-27(43-3)26(17-19)35-31(38)28(33-21-10-14-24(42-2)15-11-21)29(32(35)39)44-25-6-4-5-22(18-25)34-30(37)20-8-12-23(13-9-20)36(40)41/h4-18,33H,1-3H3,(H,34,37)
• InChIKey: NBSVGCWSUMQLLP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 71957007) is N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3cc(C)ccc3OC)C2=O)cc1.

What is the InChIKey of N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is NBSVGCWSUMQLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O7S/c1-19-7-16-27(43-3)26(17-19)35-31(38)28(33-21-10-14-24(42-2)15-11-21)29(32(35)39)44-25-6-4-5-22(18-25)34-30(37)20-8-12-23(13-9-20)36(40)41/h4-18,33H,1-3H3,(H,34,37).

What are the key properties of N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 610.65 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 71957007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).