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

C22H28ClF3N4O7S2 — CID 161127470

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 161127470) has the molecular formula C22H28ClF3N4O7S2 and a molecular weight of 617.07 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 161127470
• Molecular Formula: C22H28ClF3N4O7S2
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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(Cl)n1
• InChI: InChI=1S/C22H28ClF3N4O7S2/c1-5-29-13-18(20(23)28-29)39(34,35)30-12-15(8-9-38(32,33)27-4)36-17-7-6-14(10-16(17)30)11-19(31)37-21(2,3)22(24,25)26/h6-7,10,13,15,27H,5,8-9,11-12H2,1-4H3/t15-/m0/s1
• InChIKey: ULTBTDJHCUMLES-HNNXBMFYSA-N
• XLogP: 2.88
• TPSA: 136.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 161127470) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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-chloro-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-chloro-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(Cl)n1.

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

The InChIKey is ULTBTDJHCUMLES-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28ClF3N4O7S2/c1-5-29-13-18(20(23)28-29)39(34,35)30-12-15(8-9-38(32,33)27-4)36-17-7-6-14(10-16(17)30)11-19(31)37-21(2,3)22(24,25)26/h6-7,10,13,15,27H,5,8-9,11-12H2,1-4H3/t15-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-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-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 617.07 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(methylsulfamoyl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 161127470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).