N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide

C20H26F3NO5S — CID 126569911

About N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126569911) has the molecular formula C20H26F3NO5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 126569911
• Molecular Formula: C20H26F3NO5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC1(C)OC(=O)C(F)(CC[C@](C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1
• InChI: InChI=1S/C20H26F3NO5S/c1-17(2,3)30(27)24-19(6,12-8-7-9-13(21)14(12)22)10-11-20(23)15(25)28-18(4,5)29-16(20)26/h7-9,24H,10-11H2,1-6H3/t19-,30?/m0/s1
• InChIKey: FVBKHKWHJKEWOT-QUZMYUOTSA-N
• XLogP: 3.56
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 126569911) is N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC1(C)OC(=O)C(F)(CC[C@](C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1.

What is the InChIKey of N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is FVBKHKWHJKEWOT-QUZMYUOTSA-N. The full InChI is InChI=1S/C20H26F3NO5S/c1-17(2,3)30(27)24-19(6,12-8-7-9-13(21)14(12)22)10-11-20(23)15(25)28-18(4,5)29-16(20)26/h7-9,24H,10-11H2,1-6H3/t19-,30?/m0/s1.

What are the key properties of N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?

N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 449.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126569911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).