[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C22H21FN4O7S — CID 122615879

About [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615879) has the molecular formula C22H21FN4O7S and a molecular weight of 504.50 g/mol. Its IUPAC name is [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122615879
• Molecular Formula: C22H21FN4O7S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.11
• IUPAC Name: [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: Cc1noc(C)c1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
• InChI: InChI=1S/C22H21FN4O7S/c1-12-20(13(2)34-26-12)21(28)24-10-16-11-27(35(31,32)17-6-3-14(23)4-7-17)18-9-15(25-22(29)30)5-8-19(18)33-16/h3-9,16,25H,10-11H2,1-2H3,(H,24,28)(H,29,30)
• InChIKey: XLHZZNGDLBENPE-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 151.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615879) is [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is Cc1noc(C)c1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1.

What is the InChIKey of [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is XLHZZNGDLBENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O7S/c1-12-20(13(2)34-26-12)21(28)24-10-16-11-27(35(31,32)17-6-3-14(23)4-7-17)18-9-15(25-22(29)30)5-8-19(18)33-16/h3-9,16,25H,10-11H2,1-2H3,(H,24,28)(H,29,30).

What are the key properties of [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 504.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).