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

C25H21ClN2O5S — CID 16650224

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

N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine (PubChem CID 16650224) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
• PubChem CID: 16650224
• Molecular Formula: C25H21ClN2O5S
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.09
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
• SMILES: Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCc2ccccc2Cl)o1
• InChI: InChI=1S/C25H21ClN2O5S/c1-16-6-2-4-8-19(16)23-28-25(24(33-23)27-15-17-7-3-5-9-20(17)26)34(29,30)18-10-11-21-22(14-18)32-13-12-31-21/h2-11,14,27H,12-13,15H2,1H3
• InChIKey: KKXKPNSYWBLMSH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine (CID 16650224) is N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine is Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCc2ccccc2Cl)o1.

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

The InChIKey is KKXKPNSYWBLMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-16-6-2-4-8-19(16)23-28-25(24(33-23)27-15-17-7-3-5-9-20(17)26)34(29,30)18-10-11-21-22(14-18)32-13-12-31-21/h2-11,14,27H,12-13,15H2,1H3.

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

N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine has a molecular weight of 496.97 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16650224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).