2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide

C23H29Cl2FN4O4S — CID 132687421

About 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132687421) has the molecular formula C23H29Cl2FN4O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132687421
• Molecular Formula: C23H29Cl2FN4O4S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C23H29Cl2FN4O4S/c1-15(2)27-23(32)16(3)29(13-17-6-11-20(24)21(25)12-17)22(31)14-30(35(33,34)28(4)5)19-9-7-18(26)8-10-19/h6-12,15-16H,13-14H2,1-5H3,(H,27,32)
• InChIKey: HNBYTAFHLVRAGS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	3.69
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)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide (CID 132687421) is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.

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

The InChIKey is HNBYTAFHLVRAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2FN4O4S/c1-15(2)27-23(32)16(3)29(13-17-6-11-20(24)21(25)12-17)22(31)14-30(35(33,34)28(4)5)19-9-7-18(26)8-10-19/h6-12,15-16H,13-14H2,1-5H3,(H,27,32).

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

2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 547.48 g/mol, XLogP of 3.69, 10 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)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132687421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).