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

C26H32F4N4O7S2 — CID 123975091

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123975091) has the molecular formula C26H32F4N4O7S2 and a molecular weight of 652.69 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123975091
• Molecular Formula: C26H32F4N4O7S2
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC1CCN(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)CC1
• InChI: InChI=1S/C26H32F4N4O7S2/c1-17-10-12-33(13-11-17)43(38,39)31-15-20-16-34(42(36,37)21-7-4-18(27)5-8-21)22-14-19(6-9-23(22)40-20)32-24(35)41-25(2,3)26(28,29)30/h4-9,14,17,20,31H,10-13,15-16H2,1-3H3,(H,32,35)
• InChIKey: SICNUIVBJLZYPD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123975091) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC1CCN(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)CC1.

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

The InChIKey is SICNUIVBJLZYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O7S2/c1-17-10-12-33(13-11-17)43(38,39)31-15-20-16-34(42(36,37)21-7-4-18(27)5-8-21)22-14-19(6-9-23(22)40-20)32-24(35)41-25(2,3)26(28,29)30/h4-9,14,17,20,31H,10-13,15-16H2,1-3H3,(H,32,35).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(4-methylpiperidin-1-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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 652.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123975091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).