N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C22H23F6N3O4S — CID 58137416

About N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 58137416) has the molecular formula C22H23F6N3O4S and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• PubChem CID: 58137416
• Molecular Formula: C22H23F6N3O4S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC(C)=O)cc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C22H23F6N3O4S/c1-4-34-18-8-14-10-31(22(29)19(14)20(23)21(18)35-5-2)11-17(33)13-6-15(30-12(3)32)9-16(7-13)36(24,25,26,27)28/h6-9,29H,4-5,10-11H2,1-3H3,(H,30,32)/b29-22-
• InChIKey: VDUYAAGQPGBYJK-IADYIPOJSA-N
• XLogP: 6.26
• TPSA: 91.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The IUPAC name of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 58137416) is N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

What is the SMILES notation for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The canonical SMILES for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC(C)=O)cc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The InChIKey is VDUYAAGQPGBYJK-IADYIPOJSA-N. The full InChI is InChI=1S/C22H23F6N3O4S/c1-4-34-18-8-14-10-31(22(29)19(14)20(23)21(18)35-5-2)11-17(33)13-6-15(30-12(3)32)9-16(7-13)36(24,25,26,27)28/h6-9,29H,4-5,10-11H2,1-3H3,(H,30,32)/b29-22-.

What are the key properties of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 539.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 58137416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).