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

C30H33Cl2N3O6S — CID 133255740

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

2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133255740) has the molecular formula C30H33Cl2N3O6S and a molecular weight of 634.58 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 133255740
• Molecular Formula: C30H33Cl2N3O6S
• Molecular Weight: 634.58 g/mol
• Exact Mass: 633.15
• IUPAC Name: 2-[(2,4-dichlorophenyl)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)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C30H33Cl2N3O6S/c1-3-13-33-30(37)26(16-21-7-5-4-6-8-21)34(19-22-9-10-23(31)17-25(22)32)29(36)20-35(42(2,38)39)24-11-12-27-28(18-24)41-15-14-40-27/h4-12,17-18,26H,3,13-16,19-20H2,1-2H3,(H,33,37)
• InChIKey: GSRQBCNIXBYITB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 133255740) is 2-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)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)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is GSRQBCNIXBYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6S/c1-3-13-33-30(37)26(16-21-7-5-4-6-8-21)34(19-22-9-10-23(31)17-25(22)32)29(36)20-35(42(2,38)39)24-11-12-27-28(18-24)41-15-14-40-27/h4-12,17-18,26H,3,13-16,19-20H2,1-2H3,(H,33,37).

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

2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 634.58 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133255740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).