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

C30H34ClN3O6S — CID 132635553

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

2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132635553) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132635553
• Molecular Formula: C30H34ClN3O6S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C30H34ClN3O6S/c1-3-15-32-30(36)26(18-22-7-5-4-6-8-22)33(20-23-9-11-24(31)12-10-23)29(35)21-34(41(2,37)38)25-13-14-27-28(19-25)40-17-16-39-27/h4-14,19,26H,3,15-18,20-21H2,1-2H3,(H,32,36)
• InChIKey: QYBSQQFUDLCCQK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132635553) is 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is QYBSQQFUDLCCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-3-15-32-30(36)26(18-22-7-5-4-6-8-22)33(20-23-9-11-24(31)12-10-23)29(35)21-34(41(2,37)38)25-13-14-27-28(19-25)40-17-16-39-27/h4-14,19,26H,3,15-18,20-21H2,1-2H3,(H,32,36).

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

2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 600.14 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132635553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).