3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

C23H27F5N4O8S — CID 122638107

About 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 122638107) has the molecular formula C23H27F5N4O8S and a molecular weight of 614.55 g/mol. Its IUPAC name is 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
• PubChem CID: 122638107
• Molecular Formula: C23H27F5N4O8S
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.15
• IUPAC Name: 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
• SMILES: CCn1cc(S(=O)(=O)N2CC(CC(C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC(F)F)n1
• InChI: InChI=1S/C23H27F5N4O8S/c1-5-31-11-17(18(30-31)39-20(24)25)41(36,37)32-10-14(8-12(2)19(33)34)38-16-7-6-13(9-15(16)32)29-21(35)40-22(3,4)23(26,27)28/h6-7,9,11-12,14,20H,5,8,10H2,1-4H3,(H,29,35)(H,33,34)
• InChIKey: DZMCLGKGICLPPL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 122638107) is 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is CCn1cc(S(=O)(=O)N2CC(CC(C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC(F)F)n1.

What is the InChIKey of 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The InChIKey is DZMCLGKGICLPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4O8S/c1-5-31-11-17(18(30-31)39-20(24)25)41(36,37)32-10-14(8-12(2)19(33)34)38-16-7-6-13(9-15(16)32)29-21(35)40-22(3,4)23(26,27)28/h6-7,9,11-12,14,20H,5,8,10H2,1-4H3,(H,29,35)(H,33,34).

What are the key properties of 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid has a molecular weight of 614.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 122638107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).