sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride

C28H20F5N2NaO4S2 — CID 173248721

About sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride

sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride (PubChem CID 173248721) has the molecular formula C28H20F5N2NaO4S2 and a molecular weight of 630.59 g/mol. Its IUPAC name is sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride.

Molecular Properties

• Compound Name: sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride
• PubChem CID: 173248721
• Molecular Formula: C28H20F5N2NaO4S2
• Molecular Weight: 630.59 g/mol
• Exact Mass: 630.07
• IUPAC Name: sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride
• SMILES: CC(=O)N(SC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)S(=O)(=O)C(F)(F)F.[H-].[Na+]
• InChI: InChI=1S/C28H19F5N2O4S2.Na.H/c1-16(36)35(41(37,38)28(31,32)33)40-27-21-5-3-2-4-19(21)15-39-26-11-7-17(12-22(26)27)6-9-20-10-8-18-13-23(29)24(30)14-25(18)34-20;;/h2-14,27H,15H2,1H3;;/q;+1;-1/b9-6+
• InChIKey: GEUWLEOHHJSHPJ-SWSRPJROSA-N
• XLogP: 4.13
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride?

The IUPAC name of sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride (CID 173248721) is sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride.

What is the SMILES notation for sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride?

The canonical SMILES for sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride is CC(=O)N(SC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)S(=O)(=O)C(F)(F)F.[H-].[Na+].

What is the InChIKey of sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride?

The InChIKey is GEUWLEOHHJSHPJ-SWSRPJROSA-N. The full InChI is InChI=1S/C28H19F5N2O4S2.Na.H/c1-16(36)35(41(37,38)28(31,32)33)40-27-21-5-3-2-4-19(21)15-39-26-11-7-17(12-22(26)27)6-9-20-10-8-18-13-23(29)24(30)14-25(18)34-20;;/h2-14,27H,15H2,1H3;;/q;+1;-1/b9-6+;;.

What are the key properties of sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride?

sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride has a molecular weight of 630.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride is sourced from PubChem (CID 173248721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).