ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate

C25H33F3N4O8S — CID 118191839

About ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate

ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate (PubChem CID 118191839) has the molecular formula C25H33F3N4O8S and a molecular weight of 606.62 g/mol. Its IUPAC name is ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
• PubChem CID: 118191839
• Molecular Formula: C25H33F3N4O8S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.20
• IUPAC Name: ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
• SMILES: CCOC(=O)[C@@H](C)C[C@H]1CN(S(=O)(=O)c2c(OC)nn(C)c2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C25H33F3N4O8S/c1-8-38-22(33)14(2)11-17-13-32(41(35,36)20-15(3)31(6)30-21(20)37-7)18-12-16(9-10-19(18)39-17)29-23(34)40-24(4,5)25(26,27)28/h9-10,12,14,17H,8,11,13H2,1-7H3,(H,29,34)/t14-,17-/m0/s1
• InChIKey: AJXMPDLMMBCGRT-YOEHRIQHSA-N
• XLogP: 4.17
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate?

The IUPAC name of ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate (CID 118191839) is ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate.

What is the SMILES notation for ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate?

The canonical SMILES for ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate is CCOC(=O)[C@@H](C)C[C@H]1CN(S(=O)(=O)c2c(OC)nn(C)c2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate?

The InChIKey is AJXMPDLMMBCGRT-YOEHRIQHSA-N. The full InChI is InChI=1S/C25H33F3N4O8S/c1-8-38-22(33)14(2)11-17-13-32(41(35,36)20-15(3)31(6)30-21(20)37-7)18-12-16(9-10-19(18)39-17)29-23(34)40-24(4,5)25(26,27)28/h9-10,12,14,17H,8,11,13H2,1-7H3,(H,29,34)/t14-,17-/m0/s1.

What are the key properties of ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate?

ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate has a molecular weight of 606.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[(2S)-4-(3-methoxy-1,5-dimethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 118191839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).