4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine

C26H24N2O6S — CID 16649604

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine (PubChem CID 16649604) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine
• PubChem CID: 16649604
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine
• SMILES: COc1ccc(CCNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C26H24N2O6S/c1-31-20-9-7-18(8-10-20)13-14-27-25-26(28-24(34-25)19-5-3-2-4-6-19)35(29,30)21-11-12-22-23(17-21)33-16-15-32-22/h2-12,17,27H,13-16H2,1H3
• InChIKey: OZZHQKWQBHKLDZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.61
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)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine (CID 16649604) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine.

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

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine is COc1ccc(CCNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is OZZHQKWQBHKLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-31-20-9-7-18(8-10-20)13-14-27-25-26(28-24(34-25)19-5-3-2-4-6-19)35(29,30)21-11-12-22-23(17-21)33-16-15-32-22/h2-12,17,27H,13-16H2,1H3.

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine has a molecular weight of 492.55 g/mol, XLogP of 4.61, 8 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)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine is sourced from PubChem (CID 16649604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).