N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide

C23H20N2O7S2 — CID 23743670

About N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 23743670) has the molecular formula C23H20N2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 23743670
• Molecular Formula: C23H20N2O7S2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.07
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
• SMILES: COc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1
• InChI: InChI=1S/C23H20N2O7S2/c1-30-17-7-5-16(6-8-17)25-21(26)12-18(23(25)27)24(34(28,29)22-3-2-10-33-22)13-15-4-9-19-20(11-15)32-14-31-19/h2-11,18H,12-14H2,1H3
• InChIKey: XPQKNCHKTDXGMP-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (CID 23743670) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is COc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is XPQKNCHKTDXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S2/c1-30-17-7-5-16(6-8-17)25-21(26)12-18(23(25)27)24(34(28,29)22-3-2-10-33-22)13-15-4-9-19-20(11-15)32-14-31-19/h2-11,18H,12-14H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 500.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 23743670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).