N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C28H25N3O7S — CID 17362103

About N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 17362103) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
• PubChem CID: 17362103
• Molecular Formula: C28H25N3O7S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
• SMILES: O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
• InChI: InChI=1S/C28H25N3O7S/c32-26(17-39-16-18-6-8-20(9-7-18)31(35)36)29-19-3-1-4-21(13-19)38-22-10-11-24-25(14-22)28(34)30(27(24)33)15-23-5-2-12-37-23/h1,3-4,6-11,13-14,23H,2,5,12,15-17H2,(H,29,32)
• InChIKey: FRTGASGYTHBIJP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 17362103) is N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.

What is the InChIKey of N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The InChIKey is FRTGASGYTHBIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S/c32-26(17-39-16-18-6-8-20(9-7-18)31(35)36)29-19-3-1-4-21(13-19)38-22-10-11-24-25(14-22)28(34)30(27(24)33)15-23-5-2-12-37-23/h1,3-4,6-11,13-14,23H,2,5,12,15-17H2,(H,29,32).

What are the key properties of N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 547.59 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 17362103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).