4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine

C26H23FN2O7S — CID 16650166

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine (PubChem CID 16650166) has the molecular formula C26H23FN2O7S and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
• PubChem CID: 16650166
• Molecular Formula: C26H23FN2O7S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.12
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
• SMILES: COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCc3ccc(F)cc3)o2)cc1OC
• InChI: InChI=1S/C26H23FN2O7S/c1-32-20-9-5-17(13-22(20)33-2)24-29-26(25(36-24)28-15-16-3-6-18(27)7-4-16)37(30,31)19-8-10-21-23(14-19)35-12-11-34-21/h3-10,13-14,28H,11-12,15H2,1-2H3
• InChIKey: FAFBKEDQDFHFLZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine (CID 16650166) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine is COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCc3ccc(F)cc3)o2)cc1OC.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine?

The InChIKey is FAFBKEDQDFHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O7S/c1-32-20-9-5-17(13-22(20)33-2)24-29-26(25(36-24)28-15-16-3-6-18(27)7-4-16)37(30,31)19-8-10-21-23(14-19)35-12-11-34-21/h3-10,13-14,28H,11-12,15H2,1-2H3.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine?

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine has a molecular weight of 526.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine is sourced from PubChem (CID 16650166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).