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

C28H29F3N2O8S2 — CID 122614948

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

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 122614948) has the molecular formula C28H29F3N2O8S2 and a molecular weight of 642.67 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 122614948
• Molecular Formula: C28H29F3N2O8S2
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.13
• IUPAC Name: [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)cc1
• InChI: InChI=1S/C28H29F3N2O8S2/c1-18-8-11-22(12-9-18)43(37,38)39-17-21-16-33(42(35,36)23-7-5-6-19(14-23)28(29,30)31)24-15-20(10-13-25(24)40-21)32-26(34)41-27(2,3)4/h5-15,21H,16-17H2,1-4H3,(H,32,34)
• InChIKey: LTEDLFLLFUOZOT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	5.72
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 [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate (CID 122614948) is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate.

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

The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)cc1.

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

The InChIKey is LTEDLFLLFUOZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O8S2/c1-18-8-11-22(12-9-18)43(37,38)39-17-21-16-33(42(35,36)23-7-5-6-19(14-23)28(29,30)31)24-15-20(10-13-25(24)40-21)32-26(34)41-27(2,3)4/h5-15,21H,16-17H2,1-4H3,(H,32,34).

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

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 642.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122614948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).