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

C21H18FN3O7S — CID 122616107

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

[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616107) has the molecular formula C21H18FN3O7S and a molecular weight of 475.45 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122616107
• Molecular Formula: C21H18FN3O7S
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.08
• IUPAC Name: [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-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)c1ccco1)O2
• InChI: InChI=1S/C21H18FN3O7S/c22-13-3-6-16(7-4-13)33(29,30)25-12-15(11-23-20(26)19-2-1-9-31-19)32-18-8-5-14(10-17(18)25)24-21(27)28/h1-10,15,24H,11-12H2,(H,23,26)(H,27,28)
• InChIKey: IWZPVQIGMYFDNL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616107) is [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

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

The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[(furan-2-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)c1ccco1)O2.

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

The InChIKey is IWZPVQIGMYFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O7S/c22-13-3-6-16(7-4-13)33(29,30)25-12-15(11-23-20(26)19-2-1-9-31-19)32-18-8-5-14(10-17(18)25)24-21(27)28/h1-10,15,24H,11-12H2,(H,23,26)(H,27,28).

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

[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 475.45 g/mol, XLogP of 2.89, 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-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).