N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C32H38FN3O6S — CID 132752497

About N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132752497) has the molecular formula C32H38FN3O6S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132752497
• Molecular Formula: C32H38FN3O6S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.25
• IUPAC Name: N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H38FN3O6S/c1-5-23(4)34-32(38)28(6-2)35(20-24-9-7-22(3)8-10-24)31(37)21-36(26-13-11-25(33)12-14-26)43(39,40)27-15-16-29-30(19-27)42-18-17-41-29/h7-16,19,23,28H,5-6,17-18,20-21H2,1-4H3,(H,34,38)
• InChIKey: PFAYKIXFHYBCQE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132752497) is N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is PFAYKIXFHYBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O6S/c1-5-23(4)34-32(38)28(6-2)35(20-24-9-7-22(3)8-10-24)31(37)21-36(26-13-11-25(33)12-14-26)43(39,40)27-15-16-29-30(19-27)42-18-17-41-29/h7-16,19,23,28H,5-6,17-18,20-21H2,1-4H3,(H,34,38).

What are the key properties of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 611.74 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132752497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).