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

C25H30F4N2O7S — CID 144873396

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

tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate (PubChem CID 144873396) has the molecular formula C25H30F4N2O7S and a molecular weight of 578.58 g/mol. Its IUPAC name is tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate
• PubChem CID: 144873396
• Molecular Formula: C25H30F4N2O7S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.17
• IUPAC Name: tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)CCO2.CCOC(=O)CC
• InChI: InChI=1S/C20H20F4N2O5S.C5H10O2/c1-19(2,3)31-18(27)25-12-4-7-17-16(10-12)26(8-9-30-17)32(28,29)13-5-6-15(21)14(11-13)20(22,23)24;1-3-5(6)7-4-2/h4-7,10-11H,8-9H2,1-3H3,(H,25,27);3-4H2,1-2H3
• InChIKey: FKLRXYIOJJOLGF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate (CID 144873396) is tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate.

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

The canonical SMILES for tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)CCO2.CCOC(=O)CC.

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

The InChIKey is FKLRXYIOJJOLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O5S.C5H10O2/c1-19(2,3)31-18(27)25-12-4-7-17-16(10-12)26(8-9-30-17)32(28,29)13-5-6-15(21)14(11-13)20(22,23)24;1-3-5(6)7-4-2/h4-7,10-11H,8-9H2,1-3H3,(H,25,27);3-4H2,1-2H3.

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

tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate has a molecular weight of 578.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate is sourced from PubChem (CID 144873396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).