(S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide

C22H26F3N3O6S — CID 146586182

About (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide (PubChem CID 146586182) has the molecular formula C22H26F3N3O6S and a molecular weight of 517.53 g/mol. Its IUPAC name is (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 146586182
• Molecular Formula: C22H26F3N3O6S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.15
• IUPAC Name: (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H](c1cccc(F)c1)C(F)(F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O
• InChI: InChI=1S/C22H26F3N3O6S/c1-21(2,3)35(33)27-16(12-5-4-6-13(23)11-12)22(24,25)17(29)15-18(30)26-20(32)28(19(15)31)14-7-9-34-10-8-14/h4-6,11,14-16,27H,7-10H2,1-3H3,(H,26,30,32)/t15?,16-,35-/m0/s1
• InChIKey: WFVUETMKWBYNJB-SOWMHUOESA-N
• XLogP: 2.00
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide (CID 146586182) is (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1cccc(F)c1)C(F)(F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O.

What is the InChIKey of (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

The InChIKey is WFVUETMKWBYNJB-SOWMHUOESA-N. The full InChI is InChI=1S/C22H26F3N3O6S/c1-21(2,3)35(33)27-16(12-5-4-6-13(23)11-12)22(24,25)17(29)15-18(30)26-20(32)28(19(15)31)14-7-9-34-10-8-14/h4-6,11,14-16,27H,7-10H2,1-3H3,(H,26,30,32)/t15?,16-,35-/m0/s1.

What are the key properties of (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 517.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(1S)-2,2-difluoro-1-(3-fluorophenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146586182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).