N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide

C27H28N2O7S2 — CID 69052924

About N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide

N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide (PubChem CID 69052924) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide
• PubChem CID: 69052924
• Molecular Formula: C27H28N2O7S2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide
• SMILES: COc1ccc(C2CC(=O)N(CC(=O)Nc3ccsc3S(=O)(=O)c3ccccc3)C2)cc1OC1CCOC1
• InChI: InChI=1S/C27H28N2O7S2/c1-34-23-8-7-18(13-24(23)36-20-9-11-35-17-20)19-14-26(31)29(15-19)16-25(30)28-22-10-12-37-27(22)38(32,33)21-5-3-2-4-6-21/h2-8,10,12-13,19-20H,9,11,14-17H2,1H3,(H,28,30)
• InChIKey: KETBPAYMYMUBNP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide?

The IUPAC name of N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide (CID 69052924) is N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide is COc1ccc(C2CC(=O)N(CC(=O)Nc3ccsc3S(=O)(=O)c3ccccc3)C2)cc1OC1CCOC1.

What is the InChIKey of N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide?

The InChIKey is KETBPAYMYMUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-34-23-8-7-18(13-24(23)36-20-9-11-35-17-20)19-14-26(31)29(15-19)16-25(30)28-22-10-12-37-27(22)38(32,33)21-5-3-2-4-6-21/h2-8,10,12-13,19-20H,9,11,14-17H2,1H3,(H,28,30).

What are the key properties of N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide?

N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide has a molecular weight of 556.66 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzenesulfonyl)thiophen-3-yl]-2-[4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide is sourced from PubChem (CID 69052924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).