2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide

C26H24F3NO5S — CID 67735366

About 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide

2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 67735366) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 67735366
• Molecular Formula: C26H24F3NO5S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C26H24F3NO5S/c1-2-3-17-6-11-21(12-7-17)36(32,33)30-25(31)22(19-8-13-23-24(15-19)35-16-34-23)14-18-4-9-20(10-5-18)26(27,28)29/h4-13,15,22H,2-3,14,16H2,1H3,(H,30,31)
• InChIKey: HJFOHCFWUQQTSJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 67735366) is 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is HJFOHCFWUQQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-2-3-17-6-11-21(12-7-17)36(32,33)30-25(31)22(19-8-13-23-24(15-19)35-16-34-23)14-18-4-9-20(10-5-18)26(27,28)29/h4-13,15,22H,2-3,14,16H2,1H3,(H,30,31).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?

2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 519.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).