4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine

C22H24N2O6S — CID 16650099

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine (PubChem CID 16650099) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine
• PubChem CID: 16650099
• Molecular Formula: C22H24N2O6S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine
• SMILES: COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCC(C)C)o2)c1
• InChI: InChI=1S/C22H24N2O6S/c1-14(2)13-23-21-22(24-20(30-21)15-5-4-6-16(11-15)27-3)31(25,26)17-7-8-18-19(12-17)29-10-9-28-18/h4-8,11-12,14,23H,9-10,13H2,1-3H3
• InChIKey: QTYZAWODCOPBQS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine (CID 16650099) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine is COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCC(C)C)o2)c1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine?

The InChIKey is QTYZAWODCOPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14(2)13-23-21-22(24-20(30-21)15-5-4-6-16(11-15)27-3)31(25,26)17-7-8-18-19(12-17)29-10-9-28-18/h4-8,11-12,14,23H,9-10,13H2,1-3H3.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine?

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine has a molecular weight of 444.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).