[(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C21H18F4N4O7S — CID 139509742

About [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 139509742) has the molecular formula C21H18F4N4O7S and a molecular weight of 546.46 g/mol. Its IUPAC name is [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 139509742
• Molecular Formula: C21H18F4N4O7S
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.08
• IUPAC Name: [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-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](c1n[nH]c(=O)o1)O2)C(F)(F)F
• InChI: InChI=1S/C21H18F4N4O7S/c1-20(2,21(23,24)25)29(19(31)32)12-5-8-15-14(9-12)28(10-16(35-15)17-26-27-18(30)36-17)37(33,34)13-6-3-11(22)4-7-13/h3-9,16H,10H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1
• InChIKey: AOXMJUIKGHNLEP-MRXNPFEDSA-N
• XLogP: 3.66
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 139509742) is [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-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](c1n[nH]c(=O)o1)O2)C(F)(F)F.

What is the InChIKey of [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is AOXMJUIKGHNLEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F4N4O7S/c1-20(2,21(23,24)25)29(19(31)32)12-5-8-15-14(9-12)28(10-16(35-15)17-26-27-18(30)36-17)37(33,34)13-6-3-11(22)4-7-13/h3-9,16H,10H2,1-2H3,(H,27,30)(H,31,32)/t16-/m1/s1.

What are the key properties of [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 546.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-(4-fluorophenyl)sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 139509742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).