[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H20FN3O7S — CID 122616072

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

[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616072) has the molecular formula C20H20FN3O7S and a molecular weight of 465.46 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122616072
• Molecular Formula: C20H20FN3O7S
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.10
• IUPAC Name: [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNC(=O)C1COC1)O2
• InChI: InChI=1S/C20H20FN3O7S/c21-13-1-4-16(5-2-13)32(28,29)24-9-15(8-22-19(25)12-10-30-11-12)31-18-6-3-14(7-17(18)24)23-20(26)27/h1-7,12,15,23H,8-11H2,(H,22,25)(H,26,27)
• InChIKey: NWCXHRZLHNKXAT-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616072) is [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

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

The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNC(=O)C1COC1)O2.

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

The InChIKey is NWCXHRZLHNKXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O7S/c21-13-1-4-16(5-2-13)32(28,29)24-9-15(8-22-19(25)12-10-30-11-12)31-18-6-3-14(7-17(18)24)23-20(26)27/h1-7,12,15,23H,8-11H2,(H,22,25)(H,26,27).

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

[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 465.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).