2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide

C26H36ClN3O4S — CID 133149196

About 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide

2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide (PubChem CID 133149196) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
• PubChem CID: 133149196
• Molecular Formula: C26H36ClN3O4S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.21
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
• SMILES: CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCCC(C)C)cc1
• InChI: InChI=1S/C26H36ClN3O4S/c1-5-29-35(33,34)24-13-8-21(9-14-24)10-15-25(31)30(18-22-6-11-23(27)12-7-22)20(4)26(32)28-17-16-19(2)3/h6-9,11-14,19-20,29H,5,10,15-18H2,1-4H3,(H,28,32)
• InChIKey: ZIRSIOOURKXHDT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide (CID 133149196) is 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCCC(C)C)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide?

The InChIKey is ZIRSIOOURKXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-5-29-35(33,34)24-13-8-21(9-14-24)10-15-25(31)30(18-22-6-11-23(27)12-7-22)20(4)26(32)28-17-16-19(2)3/h6-9,11-14,19-20,29H,5,10,15-18H2,1-4H3,(H,28,32).

What are the key properties of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide?

2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide has a molecular weight of 522.11 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 133149196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).