2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide

C30H33BrFN3O6S — CID 133152254

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

2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide (PubChem CID 133152254) has the molecular formula C30H33BrFN3O6S and a molecular weight of 662.58 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide
• PubChem CID: 133152254
• Molecular Formula: C30H33BrFN3O6S
• Molecular Weight: 662.58 g/mol
• Exact Mass: 661.13
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H33BrFN3O6S/c1-3-4-15-33-30(37)21(2)34(19-22-5-7-23(31)8-6-22)29(36)20-35(25-11-9-24(32)10-12-25)42(38,39)26-13-14-27-28(18-26)41-17-16-40-27/h5-14,18,21H,3-4,15-17,19-20H2,1-2H3,(H,33,37)
• InChIKey: BLKLZDXIDLMVFH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	4.89
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 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide (CID 133152254) is 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is BLKLZDXIDLMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN3O6S/c1-3-4-15-33-30(37)21(2)34(19-22-5-7-23(31)8-6-22)29(36)20-35(25-11-9-24(32)10-12-25)42(38,39)26-13-14-27-28(18-26)41-17-16-40-27/h5-14,18,21H,3-4,15-17,19-20H2,1-2H3,(H,33,37).

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

2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide has a molecular weight of 662.58 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).