tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H20F4N4O7S — CID 118187499

About tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187499) has the molecular formula C22H20F4N4O7S and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187499
• Molecular Formula: C22H20F4N4O7S
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.10
• IUPAC Name: tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](c1n[nH]c(=O)o1)O2
• InChI: InChI=1S/C22H20F4N4O7S/c1-21(2,3)37-19(31)27-11-4-7-16-15(8-11)30(10-17(35-16)18-28-29-20(32)36-18)38(33,34)12-5-6-14(23)13(9-12)22(24,25)26/h4-9,17H,10H2,1-3H3,(H,27,31)(H,29,32)/t17-/m1/s1
• InChIKey: GQTKOVNLJIAHPJ-QGZVFWFLSA-N
• XLogP: 4.20
• TPSA: 143.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187499) is tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](c1n[nH]c(=O)o1)O2.

What is the InChIKey of tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is GQTKOVNLJIAHPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F4N4O7S/c1-21(2,3)37-19(31)27-11-4-7-16-15(8-11)30(10-17(35-16)18-28-29-20(32)36-18)38(33,34)12-5-6-14(23)13(9-12)22(24,25)26/h4-9,17H,10H2,1-3H3,(H,27,31)(H,29,32)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 560.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).