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

C35H36ClN3O6S — CID 132644606

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132644606) has the molecular formula C35H36ClN3O6S and a molecular weight of 662.21 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132644606
• Molecular Formula: C35H36ClN3O6S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.20
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H36ClN3O6S/c1-2-19-37-35(41)31(22-26-11-5-3-6-12-26)38(24-27-13-9-10-16-30(27)36)34(40)25-39(46(42,43)29-14-7-4-8-15-29)28-17-18-32-33(23-28)45-21-20-44-32/h3-18,23,31H,2,19-22,24-25H2,1H3,(H,37,41)
• InChIKey: BDSWHZUGPQGCFM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	5.47
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]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132644606) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)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]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is BDSWHZUGPQGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O6S/c1-2-19-37-35(41)31(22-26-11-5-3-6-12-26)38(24-27-13-9-10-16-30(27)36)34(40)25-39(46(42,43)29-14-7-4-8-15-29)28-17-18-32-33(23-28)45-21-20-44-32/h3-18,23,31H,2,19-22,24-25H2,1H3,(H,37,41).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 662.21 g/mol, XLogP of 5.47, 13 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]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132644606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).