sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate

C39H52FN4NaO7S2 — CID 142661231

About sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate

sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate (PubChem CID 142661231) has the molecular formula C39H52FN4NaO7S2 and a molecular weight of 794.99 g/mol. Its IUPAC name is sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate.

Molecular Properties

• Compound Name: sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate
• PubChem CID: 142661231
• Molecular Formula: C39H52FN4NaO7S2
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.32
• IUPAC Name: sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate
• SMILES: CS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C39H53FN4O7S2.Na/c1-52(48,49)34-28-31(40)24-23-30(34)29-42-39(47)37-32(36-33(21-19-25-41-36)38(43-37)44-26-17-18-27-53(44,50)51)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-35(45)46;/h2,4,19,21,23-25,28H,3,5-18,20,22,26-27,29H2,1H3,(H,42,47)(H,45,46);/q;+1/p-1/b4-2-
• InChIKey: CTMFRFWMVGGWSX-MKHFZPSSSA-M
• XLogP: 3.35
• TPSA: 166.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate?

The IUPAC name of sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate (CID 142661231) is sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate.

What is the SMILES notation for sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate?

The canonical SMILES for sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate is CS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+].

What is the InChIKey of sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate?

The InChIKey is CTMFRFWMVGGWSX-MKHFZPSSSA-M. The full InChI is InChI=1S/C39H53FN4O7S2.Na/c1-52(48,49)34-28-31(40)24-23-30(34)29-42-39(47)37-32(36-33(21-19-25-41-36)38(43-37)44-26-17-18-27-53(44,50)51)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-35(45)46;/h2,4,19,21,23-25,28H,3,5-18,20,22,26-27,29H2,1H3,(H,42,47)(H,45,46);/q;+1/p-1/b4-2-;.

What are the key properties of sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate?

sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate has a molecular weight of 794.99 g/mol, XLogP of 3.35, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate is sourced from PubChem (CID 142661231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).