N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide

C18H15F3N2O5S2 — CID 45106762

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide (PubChem CID 45106762) has the molecular formula C18H15F3N2O5S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
• PubChem CID: 45106762
• Molecular Formula: C18H15F3N2O5S2
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.04
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
• SMILES: CN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1
• InChI: InChI=1S/C18H15F3N2O5S2/c1-23(9-11-10-26-12-4-2-3-5-13(12)27-11)30(24,25)17-7-6-15(29-17)14-8-16(22-28-14)18(19,20)21/h2-8,11H,9-10H2,1H3
• InChIKey: DMBDZSZSMBLULJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide (CID 45106762) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide is CN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?

The InChIKey is DMBDZSZSMBLULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5S2/c1-23(9-11-10-26-12-4-2-3-5-13(12)27-11)30(24,25)17-7-6-15(29-17)14-8-16(22-28-14)18(19,20)21/h2-8,11H,9-10H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 460.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 45106762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).