[2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C22H22F3N3O7S — CID 122614848

About [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614848) has the molecular formula C22H22F3N3O7S and a molecular weight of 529.49 g/mol. Its IUPAC name is [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122614848
• Molecular Formula: C22H22F3N3O7S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCNC(=O)C1COC1)O2
• InChI: InChI=1S/C22H22F3N3O7S/c23-22(24,25)14-2-1-3-17(8-14)36(32,33)28-10-16(6-7-26-20(29)13-11-34-12-13)35-19-5-4-15(9-18(19)28)27-21(30)31/h1-5,8-9,13,16,27H,6-7,10-12H2,(H,26,29)(H,30,31)
• InChIKey: AUQIPXRZKDAXLS-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614848) is [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCNC(=O)C1COC1)O2.

What is the InChIKey of [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is AUQIPXRZKDAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O7S/c23-22(24,25)14-2-1-3-17(8-14)36(32,33)28-10-16(6-7-26-20(29)13-11-34-12-13)35-19-5-4-15(9-18(19)28)27-21(30)31/h1-5,8-9,13,16,27H,6-7,10-12H2,(H,26,29)(H,30,31).

What are the key properties of [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 529.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(oxetane-3-carbonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).