N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide

C₂₄H₂₉F₃N₂O₄S — CID 159165921

About N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide

N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide (PubChem CID 159165921) has the molecular formula C₂₄H₂₉F₃N₂O₄S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
• PubChem CID: 159165921
• Molecular Formula: C₂₄H₂₉F₃N₂O₄S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
• SMILES: CC(C)c1cc(OC(F)F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)cc1F
• InChI: InChI=1S/C24H29F3N2O4S/c1-13(2)17-10-16(33-23(26)27)11-18(14-5-6-14)19(17)12-22(30)29-34(28,32)21-8-7-15(9-20(21)25)24(3,4)31/h7-11,13-14,23,31H,5-6,12H2,1-4H3,(H2,28,29,30,32)
• InChIKey: KLBLDXJNSAXVJT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 101.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide?

The IUPAC name of N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide (CID 159165921) is N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide.

What is the SMILES notation for N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide?

The canonical SMILES for N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide is CC(C)c1cc(OC(F)F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)cc1F.

What is the InChIKey of N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide?

The InChIKey is KLBLDXJNSAXVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4S/c1-13(2)17-10-16(33-23(26)27)11-18(14-5-6-14)19(17)12-22(30)29-34(28,32)21-8-7-15(9-20(21)25)24(3,4)31/h7-11,13-14,23,31H,5-6,12H2,1-4H3,(H2,28,29,30,32).

What are the key properties of N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide?

N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 159165921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159165921 — identifiers, structure, computed properties (public domain)

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