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

C25H27F3N4O5S — CID 118187259

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

tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187259) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187259
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cn1ccnc1CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C25H27F3N4O5S/c1-24(2,3)37-23(33)30-17-8-9-21-20(13-17)32(15-18(36-21)14-22-29-10-11-31(22)4)38(34,35)19-7-5-6-16(12-19)25(26,27)28/h5-13,18H,14-15H2,1-4H3,(H,30,33)
• InChIKey: ADKNKXMFNYGGST-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187259) is tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1ccnc1CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

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

The InChIKey is ADKNKXMFNYGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-24(2,3)37-23(33)30-17-8-9-21-20(13-17)32(15-18(36-21)14-22-29-10-11-31(22)4)38(34,35)19-7-5-6-16(12-19)25(26,27)28/h5-13,18H,14-15H2,1-4H3,(H,30,33).

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

tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 552.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).