tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C29H27F6N3O8S2 — CID 123490023

About tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123490023) has the molecular formula C29H27F6N3O8S2 and a molecular weight of 723.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123490023
• Molecular Formula: C29H27F6N3O8S2
• Molecular Weight: 723.67 g/mol
• Exact Mass: 723.11
• IUPAC Name: tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F)O2
• InChI: InChI=1S/C29H27F6N3O8S2/c1-27(2,3)46-26(40)36-18-11-12-23-22(14-18)38(48(43,44)20-8-6-7-17(13-20)28(30,31)32)16-19(45-23)15-25(39)37-47(41,42)24-10-5-4-9-21(24)29(33,34)35/h4-14,19H,15-16H2,1-3H3,(H,36,40)(H,37,39)
• InChIKey: FFWXUNFRJSEHBT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123490023) is tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F)O2.

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

The InChIKey is FFWXUNFRJSEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O8S2/c1-27(2,3)46-26(40)36-18-11-12-23-22(14-18)38(48(43,44)20-8-6-7-17(13-20)28(30,31)32)16-19(45-23)15-25(39)37-47(41,42)24-10-5-4-9-21(24)29(33,34)35/h4-14,19H,15-16H2,1-3H3,(H,36,40)(H,37,39).

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

tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 723.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123490023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).