tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C24H27F3N2O6S — CID 149383235

About tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 149383235) has the molecular formula C24H27F3N2O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 149383235
• Molecular Formula: C24H27F3N2O6S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.15
• IUPAC Name: tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CNC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C24H27F3N2O6S/c1-23(2,3)35-22(31)11-15-8-9-20-19(10-15)29(14-17(34-20)13-21(30)28-4)36(32,33)18-7-5-6-16(12-18)24(25,26)27/h5-10,12,17H,11,13-14H2,1-4H3,(H,28,30)/t17-/m0/s1
• InChIKey: YMBOCQBRAOHBRD-KRWDZBQOSA-N
• XLogP: 3.68
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 149383235) is tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CNC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is YMBOCQBRAOHBRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F3N2O6S/c1-23(2,3)35-22(31)11-15-8-9-20-19(10-15)29(14-17(34-20)13-21(30)28-4)36(32,33)18-7-5-6-16(12-18)24(25,26)27/h5-10,12,17H,11,13-14H2,1-4H3,(H,28,30)/t17-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 528.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 149383235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).