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

C35H36FN3O6S — CID 132642823

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132642823) has the molecular formula C35H36FN3O6S and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132642823
• Molecular Formula: C35H36FN3O6S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H36FN3O6S/c1-2-19-37-35(41)31(22-26-9-5-3-6-10-26)38(24-27-13-15-28(36)16-14-27)34(40)25-39(46(42,43)30-11-7-4-8-12-30)29-17-18-32-33(23-29)45-21-20-44-32/h3-18,23,31H,2,19-22,24-25H2,1H3,(H,37,41)
• InChIKey: CVSVCJSXMVYHHK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	4.96
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]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132642823) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)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]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)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]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is CVSVCJSXMVYHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O6S/c1-2-19-37-35(41)31(22-26-9-5-3-6-10-26)38(24-27-13-15-28(36)16-14-27)34(40)25-39(46(42,43)30-11-7-4-8-12-30)29-17-18-32-33(23-29)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]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 645.75 g/mol, XLogP of 4.96, 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]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132642823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).