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

C23H29F2N3O6S — CID 146586168

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

N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide (PubChem CID 146586168) has the molecular formula C23H29F2N3O6S and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 146586168
• Molecular Formula: C23H29F2N3O6S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1ccc(F)c([C@H](NS(=O)C(C)(C)C)[C@@H](F)C(=O)C2C(=O)NC(=O)N(C3CCOCC3)C2=O)c1
• InChI: InChI=1S/C23H29F2N3O6S/c1-12-5-6-15(24)14(11-12)18(27-35(33)23(2,3)4)17(25)19(29)16-20(30)26-22(32)28(21(16)31)13-7-9-34-10-8-13/h5-6,11,13,16-18,27H,7-10H2,1-4H3,(H,26,30,32)/t16?,17-,18+,35?/m1/s1
• InChIKey: GIPVLHABNOYTKX-KASPFAMVSA-N
• XLogP: 2.01
• 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	513.56
LogP ≤ 5	2.01
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 N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide (CID 146586168) is N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-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 N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide is Cc1ccc(F)c([C@H](NS(=O)C(C)(C)C)[C@@H](F)C(=O)C2C(=O)NC(=O)N(C3CCOCC3)C2=O)c1.

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

The InChIKey is GIPVLHABNOYTKX-KASPFAMVSA-N. The full InChI is InChI=1S/C23H29F2N3O6S/c1-12-5-6-15(24)14(11-12)18(27-35(33)23(2,3)4)17(25)19(29)16-20(30)26-22(32)28(21(16)31)13-7-9-34-10-8-13/h5-6,11,13,16-18,27H,7-10H2,1-4H3,(H,26,30,32)/t16?,17-,18+,35?/m1/s1.

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

N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-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 513.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-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 146586168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).