sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride

C25H33F3N3NaO6S — CID 173254131

About sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride

sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride (PubChem CID 173254131) has the molecular formula C25H33F3N3NaO6S and a molecular weight of 583.61 g/mol. Its IUPAC name is sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride.

Molecular Properties

• Compound Name: sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride
• PubChem CID: 173254131
• Molecular Formula: C25H33F3N3NaO6S
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.19
• IUPAC Name: sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride
• SMILES: CC(C)(F)C(C(=O)CNC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)O)c1=O)(C(C)(C)F)C(C)(C)F.[H-].[Na+]
• InChI: InChI=1S/C25H32F3N3O6S.Na.H/c1-22(2,26)25(23(3,4)27,24(5,6)28)19(32)14-29-20(33)15-31-18(16-10-8-7-9-11-16)13-12-17(21(31)34)30-38(35,36)37;;/h7-13,30H,14-15H2,1-6H3,(H,29,33)(H,35,36,37);;/q;+1;-1
• InChIKey: IXEBEOXUXDLEIP-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 134.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride?

The IUPAC name of sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride (CID 173254131) is sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride.

What is the SMILES notation for sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride?

The canonical SMILES for sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride is CC(C)(F)C(C(=O)CNC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)O)c1=O)(C(C)(C)F)C(C)(C)F.[H-].[Na+].

What is the InChIKey of sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride?

The InChIKey is IXEBEOXUXDLEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O6S.Na.H/c1-22(2,26)25(23(3,4)27,24(5,6)28)19(32)14-29-20(33)15-31-18(16-10-8-7-9-11-16)13-12-17(21(31)34)30-38(35,36)37;;/h7-13,30H,14-15H2,1-6H3,(H,29,33)(H,35,36,37);;/q;+1;-1.

What are the key properties of sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride?

sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride has a molecular weight of 583.61 g/mol, XLogP of 0.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[1-[2-[[4-fluoro-3,3-bis(2-fluoropropan-2-yl)-4-methyl-2-oxopentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]sulfamic acid;hydride is sourced from PubChem (CID 173254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).