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

C21H24ClF3N4O8S — CID 122638008

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

3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid (PubChem CID 122638008) has the molecular formula C21H24ClF3N4O8S and a molecular weight of 584.96 g/mol. Its IUPAC name is 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid
• PubChem CID: 122638008
• Molecular Formula: C21H24ClF3N4O8S
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.10
• IUPAC Name: 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid
• SMILES: CCn1cc(S(=O)(=O)N2CC(CC(O)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C21H24ClF3N4O8S/c1-4-28-10-16(17(22)27-28)38(34,35)29-9-12(8-14(30)18(31)32)36-15-6-5-11(7-13(15)29)26-19(33)37-20(2,3)21(23,24)25/h5-7,10,12,14,30H,4,8-9H2,1-3H3,(H,26,33)(H,31,32)
• InChIKey: KTZDCAXCIAWNFE-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 160.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid (CID 122638008) is 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid.

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

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

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

The InChIKey is KTZDCAXCIAWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O8S/c1-4-28-10-16(17(22)27-28)38(34,35)29-9-12(8-14(30)18(31)32)36-15-6-5-11(7-13(15)29)26-19(33)37-20(2,3)21(23,24)25/h5-7,10,12,14,30H,4,8-9H2,1-3H3,(H,26,33)(H,31,32).

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

3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid has a molecular weight of 584.96 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 122638008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).