[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate

C22H25F3N2O8S2 — CID 118163821

About [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate

[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate (PubChem CID 118163821) has the molecular formula C22H25F3N2O8S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
• PubChem CID: 118163821
• Molecular Formula: C22H25F3N2O8S2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.10
• IUPAC Name: [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](COS(C)(=O)=O)O2
• InChI: InChI=1S/C22H25F3N2O8S2/c1-21(2,3)35-20(28)26-15-8-9-19-18(11-15)27(12-16(34-19)13-33-36(4,29)30)37(31,32)17-7-5-6-14(10-17)22(23,24)25/h5-11,16H,12-13H2,1-4H3,(H,26,28)/t16-/m1/s1
• InChIKey: QOTCYYRMBLYBHH-MRXNPFEDSA-N
• XLogP: 3.98
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The IUPAC name of [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate (CID 118163821) is [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The canonical SMILES for [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](COS(C)(=O)=O)O2.

What is the InChIKey of [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The InChIKey is QOTCYYRMBLYBHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25F3N2O8S2/c1-21(2,3)35-20(28)26-15-8-9-19-18(11-15)27(12-16(34-19)13-33-36(4,29)30)37(31,32)17-7-5-6-14(10-17)22(23,24)25/h5-11,16H,12-13H2,1-4H3,(H,26,28)/t16-/m1/s1.

What are the key properties of [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate has a molecular weight of 566.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 118163821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).