2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide

C29H32FN3O6S — CID 132691073

About 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide

2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide (PubChem CID 132691073) has the molecular formula C29H32FN3O6S and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
• PubChem CID: 132691073
• Molecular Formula: C29H32FN3O6S
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H32FN3O6S/c1-3-15-31-29(35)21(2)32(19-22-7-5-4-6-8-22)28(34)20-33(24-11-9-23(30)10-12-24)40(36,37)25-13-14-26-27(18-25)39-17-16-38-26/h4-14,18,21H,3,15-17,19-20H2,1-2H3,(H,31,35)
• InChIKey: RBCGFRRJHJUQIR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide (CID 132691073) is 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide?

The canonical SMILES for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide?

The InChIKey is RBCGFRRJHJUQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6S/c1-3-15-31-29(35)21(2)32(19-22-7-5-4-6-8-22)28(34)20-33(24-11-9-23(30)10-12-24)40(36,37)25-13-14-26-27(18-25)39-17-16-38-26/h4-14,18,21H,3,15-17,19-20H2,1-2H3,(H,31,35).

What are the key properties of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide?

2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide has a molecular weight of 569.66 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132691073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).