N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide

C25H33F3N2O2S — CID 167358956

About N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 167358956) has the molecular formula C25H33F3N2O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 167358956
• Molecular Formula: C25H33F3N2O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.22
• IUPAC Name: N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)Cc1ccc(S(N)(=O)=NC(=O)Cc2c(C(C)C)cc(C(F)F)cc2C(C)C)c(F)c1
• InChI: InChI=1S/C25H33F3N2O2S/c1-14(2)9-17-7-8-23(22(26)10-17)33(29,32)30-24(31)13-21-19(15(3)4)11-18(25(27)28)12-20(21)16(5)6/h7-8,10-12,14-16,25H,9,13H2,1-6H3,(H2,29,30,31,32)
• InChIKey: ITWHXHPYHJVCFT-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 167358956) is N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)Cc1ccc(S(N)(=O)=NC(=O)Cc2c(C(C)C)cc(C(F)F)cc2C(C)C)c(F)c1.

What is the InChIKey of N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is ITWHXHPYHJVCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2S/c1-14(2)9-17-7-8-23(22(26)10-17)33(29,32)30-24(31)13-21-19(15(3)4)11-18(25(27)28)12-20(21)16(5)6/h7-8,10-12,14-16,25H,9,13H2,1-6H3,(H2,29,30,31,32).

What are the key properties of N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167358956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).