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

C32H38BrN3O6S — CID 133259189

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

2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259189) has the molecular formula C32H38BrN3O6S and a molecular weight of 672.64 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259189
• Molecular Formula: C32H38BrN3O6S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 671.17
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C32H38BrN3O6S/c1-4-23(3)34-32(38)28(19-24-9-7-6-8-10-24)35(21-25-11-13-26(33)14-12-25)31(37)22-36(43(39,40)5-2)27-15-16-29-30(20-27)42-18-17-41-29/h6-16,20,23,28H,4-5,17-19,21-22H2,1-3H3,(H,34,38)
• InChIKey: OALNPGOFJYEZGL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	4.93
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(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259189) is 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is OALNPGOFJYEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O6S/c1-4-23(3)34-32(38)28(19-24-9-7-6-8-10-24)35(21-25-11-13-26(33)14-12-25)31(37)22-36(43(39,40)5-2)27-15-16-29-30(20-27)42-18-17-41-29/h6-16,20,23,28H,4-5,17-19,21-22H2,1-3H3,(H,34,38).

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

2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 672.64 g/mol, XLogP of 4.93, 13 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(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).