2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide

C27H30Cl2N4O4S — CID 132631454

About 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132631454) has the molecular formula C27H30Cl2N4O4S and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132631454
• Molecular Formula: C27H30Cl2N4O4S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H30Cl2N4O4S/c1-30-27(35)25(17-20-10-6-4-7-11-20)32(18-21-14-15-23(28)24(29)16-21)26(34)19-33(38(36,37)31(2)3)22-12-8-5-9-13-22/h4-16,25H,17-19H2,1-3H3,(H,30,35)
• InChIKey: DZGKXKPBKVBNDZ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132631454) is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is DZGKXKPBKVBNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4S/c1-30-27(35)25(17-20-10-6-4-7-11-20)32(18-21-14-15-23(28)24(29)16-21)26(34)19-33(38(36,37)31(2)3)22-12-8-5-9-13-22/h4-16,25H,17-19H2,1-3H3,(H,30,35).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 577.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132631454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).