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

C22H24F4N2O5S — CID 123637752

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123637752) has the molecular formula C22H24F4N2O5S and a molecular weight of 504.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123637752
• Molecular Formula: C22H24F4N2O5S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.13
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCC1Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2ccc(F)cc2)C1C
• InChI: InChI=1S/C22H24F4N2O5S/c1-5-18-13(2)28(34(30,31)16-9-6-14(23)7-10-16)17-12-15(8-11-19(17)32-18)27-20(29)33-21(3,4)22(24,25)26/h6-13,18H,5H2,1-4H3,(H,27,29)
• InChIKey: BAMSLFVZVKISOL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123637752) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-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-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCC1Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2ccc(F)cc2)C1C.

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

The InChIKey is BAMSLFVZVKISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O5S/c1-5-18-13(2)28(34(30,31)16-9-6-14(23)7-10-16)17-12-15(8-11-19(17)32-18)27-20(29)33-21(3,4)22(24,25)26/h6-13,18H,5H2,1-4H3,(H,27,29).

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 504.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123637752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).