(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H25F6N5O7S2 — CID 122616144

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122616144) has the molecular formula C25H25F6N5O7S2 and a molecular weight of 685.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122616144
• Molecular Formula: C25H25F6N5O7S2
• Molecular Weight: 685.62 g/mol
• Exact Mass: 685.11
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cc1c(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)cnn1C(F)F
• InChI: InChI=1S/C25H25F6N5O7S2/c1-14-21(12-32-36(14)22(27)28)44(38,39)33-11-17-13-35(45(40,41)18-7-4-15(26)5-8-18)19-10-16(6-9-20(19)42-17)34-23(37)43-24(2,3)25(29,30)31/h4-10,12,17,22,33H,11,13H2,1-3H3,(H,34,37)
• InChIKey: JJLPIHUFYYETCV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	4.55
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-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122616144) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1c(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)cnn1C(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JJLPIHUFYYETCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O7S2/c1-14-21(12-32-36(14)22(27)28)44(38,39)33-11-17-13-35(45(40,41)18-7-4-15(26)5-8-18)19-10-16(6-9-20(19)42-17)34-23(37)43-24(2,3)25(29,30)31/h4-10,12,17,22,33H,11,13H2,1-3H3,(H,34,37).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 685.62 g/mol, XLogP of 4.55, 9 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-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122616144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).