N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C36H37F2N3O6S — CID 133231934

About N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133231934) has the molecular formula C36H37F2N3O6S and a molecular weight of 677.77 g/mol. Its IUPAC name is N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133231934
• Molecular Formula: C36H37F2N3O6S
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.24
• IUPAC Name: N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H37F2N3O6S/c1-2-3-19-39-36(43)32(22-26-9-5-4-6-10-26)40(24-27-11-7-8-12-31(27)38)35(42)25-41(29-15-13-28(37)14-16-29)48(44,45)30-17-18-33-34(23-30)47-21-20-46-33/h4-18,23,32H,2-3,19-22,24-25H2,1H3,(H,39,43)
• InChIKey: ZAKRNCJUIJWXII-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133231934) is N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is ZAKRNCJUIJWXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N3O6S/c1-2-3-19-39-36(43)32(22-26-9-5-4-6-10-26)40(24-27-11-7-8-12-31(27)38)35(42)25-41(29-15-13-28(37)14-16-29)48(44,45)30-17-18-33-34(23-30)47-21-20-46-33/h4-18,23,32H,2-3,19-22,24-25H2,1H3,(H,39,43).

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

N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 677.77 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).