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

C26H23FN2O6S — CID 16649775

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine (PubChem CID 16649775) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
• PubChem CID: 16649775
• Molecular Formula: C26H23FN2O6S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.13
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
• SMILES: COc1ccc(CCNc2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C26H23FN2O6S/c1-32-20-8-2-17(3-9-20)12-13-28-25-26(29-24(35-25)18-4-6-19(27)7-5-18)36(30,31)21-10-11-22-23(16-21)34-15-14-33-22/h2-11,16,28H,12-15H2,1H3
• InChIKey: CILIWYNKCDVFOQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.75
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-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine (CID 16649775) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine.

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

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine is COc1ccc(CCNc2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is CILIWYNKCDVFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c1-32-20-8-2-17(3-9-20)12-13-28-25-26(29-24(35-25)18-4-6-19(27)7-5-18)36(30,31)21-10-11-22-23(16-21)34-15-14-33-22/h2-11,16,28H,12-15H2,1H3.

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine has a molecular weight of 510.54 g/mol, XLogP of 4.75, 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)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine is sourced from PubChem (CID 16649775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).