N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

C29H27N3O5S — CID 83277694

About N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 83277694) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 83277694
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)C(=O)N(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C29H27N3O5S/c1-17(2)15-32-28(34)25(30-20-10-7-18(3)8-11-20)26(29(32)35)38-22-6-4-5-21(14-22)31-27(33)19-9-12-23-24(13-19)37-16-36-23/h4-14,17,30H,15-16H2,1-3H3,(H,31,33)
• InChIKey: AJPITGMMEIPYAS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (CID 83277694) is N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)C(=O)N(CC(C)C)C2=O)cc1.

What is the InChIKey of N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is AJPITGMMEIPYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-17(2)15-32-28(34)25(30-20-10-7-18(3)8-11-20)26(29(32)35)38-22-6-4-5-21(14-22)31-27(33)19-9-12-23-24(13-19)37-16-36-23/h4-14,17,30H,15-16H2,1-3H3,(H,31,33).

What are the key properties of N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 83277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).