(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C24H31F5N4O8S2 — CID 153098606

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 153098606) has the molecular formula C24H31F5N4O8S2 and a molecular weight of 662.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 153098606
• Molecular Formula: C24H31F5N4O8S2
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CCS(=O)(=O)NC)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCC(F)F)n1
• InChI: InChI=1S/C24H31F5N4O8S2/c1-5-32-13-19(22(31-32)39-14-20(25)26)43(37,38)33-12-16(8-9-42(35,36)30-4)40-18-7-6-15(10-17(18)33)11-21(34)41-23(2,3)24(27,28)29/h6-7,10,13,16,20,30H,5,8-9,11-12,14H2,1-4H3/t16-/m0/s1
• InChIKey: VQPTUPUYBKHIQB-INIZCTEOSA-N
• XLogP: 2.87
• TPSA: 146.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 153098606) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCn1cc(S(=O)(=O)N2C[C@H](CCS(=O)(=O)NC)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCC(F)F)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is VQPTUPUYBKHIQB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31F5N4O8S2/c1-5-32-13-19(22(31-32)39-14-20(25)26)43(37,38)33-12-16(8-9-42(35,36)30-4)40-18-7-6-15(10-17(18)33)11-21(34)41-23(2,3)24(27,28)29/h6-7,10,13,16,20,30H,5,8-9,11-12,14H2,1-4H3/t16-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 662.66 g/mol, XLogP of 2.87, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 153098606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).