[(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C21H17F7N2O6S — CID 122614992

About [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614992) has the molecular formula C21H17F7N2O6S and a molecular weight of 558.43 g/mol. Its IUPAC name is [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614992
• Molecular Formula: C21H17F7N2O6S
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.07
• IUPAC Name: [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](C(=O)C(F)(F)F)O2)C(F)(F)F
• InChI: InChI=1S/C21H17F7N2O6S/c1-19(2,21(26,27)28)30(18(32)33)12-5-8-15-14(9-12)29(10-16(36-15)17(31)20(23,24)25)37(34,35)13-6-3-11(22)4-7-13/h3-9,16H,10H2,1-2H3,(H,32,33)/t16-/m0/s1
• InChIKey: YFZXBXJNQFSMGW-INIZCTEOSA-N
• XLogP: 4.74
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614992) is [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](C(=O)C(F)(F)F)O2)C(F)(F)F.

What is the InChIKey of [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is YFZXBXJNQFSMGW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F7N2O6S/c1-19(2,21(26,27)28)30(18(32)33)12-5-8-15-14(9-12)29(10-16(36-15)17(31)20(23,24)25)37(34,35)13-6-3-11(22)4-7-13/h3-9,16H,10H2,1-2H3,(H,32,33)/t16-/m0/s1.

What are the key properties of [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 558.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(4-fluorophenyl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).