2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H36BrN3O6S — CID 133249721

About 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249721) has the molecular formula C32H36BrN3O6S and a molecular weight of 670.63 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133249721
• Molecular Formula: C32H36BrN3O6S
• Molecular Weight: 670.63 g/mol
• Exact Mass: 669.15
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H36BrN3O6S/c1-43(39,40)36(27-15-16-29-30(20-27)42-18-17-41-29)22-31(37)35(21-24-11-13-25(33)14-12-24)28(19-23-7-3-2-4-8-23)32(38)34-26-9-5-6-10-26/h2-4,7-8,11-16,20,26,28H,5-6,9-10,17-19,21-22H2,1H3,(H,34,38)
• InChIKey: YJEFAZPHOSYPSV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249721) is 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is YJEFAZPHOSYPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O6S/c1-43(39,40)36(27-15-16-29-30(20-27)42-18-17-41-29)22-31(37)35(21-24-11-13-25(33)14-12-24)28(19-23-7-3-2-4-8-23)32(38)34-26-9-5-6-10-26/h2-4,7-8,11-16,20,26,28H,5-6,9-10,17-19,21-22H2,1H3,(H,34,38).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 4.69, 11 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-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).