(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H24F7N5O7S2 — CID 122616141

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122616141) has the molecular formula C25H24F7N5O7S2 and a molecular weight of 703.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122616141
• Molecular Formula: C25H24F7N5O7S2
• Molecular Weight: 703.62 g/mol
• Exact Mass: 703.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cn1cc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)c(C(F)(F)F)n1
• InChI: InChI=1S/C25H24F7N5O7S2/c1-23(2,25(30,31)32)44-22(38)34-15-6-9-19-18(10-15)37(46(41,42)17-7-4-14(26)5-8-17)12-16(43-19)11-33-45(39,40)20-13-36(3)35-21(20)24(27,28)29/h4-10,13,16,33H,11-12H2,1-3H3,(H,34,38)
• InChIKey: HPWFPJVSIBTUNX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122616141) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1cc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)c(C(F)(F)F)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is HPWFPJVSIBTUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N5O7S2/c1-23(2,25(30,31)32)44-22(38)34-15-6-9-19-18(10-15)37(46(41,42)17-7-4-14(26)5-8-17)12-16(43-19)11-33-45(39,40)20-13-36(3)35-21(20)24(27,28)29/h4-10,13,16,33H,11-12H2,1-3H3,(H,34,38).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 703.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122616141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).