(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H29F6N5O8S2 — CID 129168853

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 129168853) has the molecular formula C23H29F6N5O8S2 and a molecular weight of 681.63 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 129168853
• Molecular Formula: C23H29F6N5O8S2
• Molecular Weight: 681.63 g/mol
• Exact Mass: 681.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CNS(=O)(=O)CC(F)(F)F)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C23H29F6N5O8S2/c1-5-33-12-18(19(32-33)40-6-2)44(38,39)34-11-15(10-30-43(36,37)13-22(24,25)26)41-17-8-7-14(9-16(17)34)31-20(35)42-21(3,4)23(27,28)29/h7-9,12,15,30H,5-6,10-11,13H2,1-4H3,(H,31,35)/t15-/m0/s1
• InChIKey: UIJGRCDDSNQSNL-HNNXBMFYSA-N
• XLogP: 3.63
• TPSA: 158.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 129168853) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CNS(=O)(=O)CC(F)(F)F)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is UIJGRCDDSNQSNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29F6N5O8S2/c1-5-33-12-18(19(32-33)40-6-2)44(38,39)34-11-15(10-30-43(36,37)13-22(24,25)26)41-17-8-7-14(9-16(17)34)31-20(35)42-21(3,4)23(27,28)29/h7-9,12,15,30H,5-6,10-11,13H2,1-4H3,(H,31,35)/t15-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 681.63 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 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) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 129168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).