2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C34H34ClN3O6S — CID 132643136

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132643136) has the molecular formula C34H34ClN3O6S and a molecular weight of 648.18 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132643136
• Molecular Formula: C34H34ClN3O6S
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.19
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H34ClN3O6S/c1-2-36-34(40)30(21-25-10-5-3-6-11-25)37(23-26-12-9-13-27(35)20-26)33(39)24-38(45(41,42)29-14-7-4-8-15-29)28-16-17-31-32(22-28)44-19-18-43-31/h3-17,20,22,30H,2,18-19,21,23-24H2,1H3,(H,36,40)
• InChIKey: SUDOFVSZPWRDLA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.18
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132643136) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

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

The InChIKey is SUDOFVSZPWRDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O6S/c1-2-36-34(40)30(21-25-10-5-3-6-11-25)37(23-26-12-9-13-27(35)20-26)33(39)24-38(45(41,42)29-14-7-4-8-15-29)28-16-17-31-32(22-28)44-19-18-43-31/h3-17,20,22,30H,2,18-19,21,23-24H2,1H3,(H,36,40).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 648.18 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132643136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).