N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30Cl2FN3O4S — CID 132737523

About N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132737523) has the molecular formula C24H30Cl2FN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132737523
• Molecular Formula: C24H30Cl2FN3O4S
• Molecular Weight: 546.49 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl2FN3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-10-11-20(25)21(26)12-17)23(31)15-30(35(4,33)34)19-9-7-8-18(27)13-19/h7-13,16,22H,5-6,14-15H2,1-4H3,(H,28,32)
• InChIKey: JDGJNHXAYHBJRC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132737523) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.

What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is JDGJNHXAYHBJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2FN3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-10-11-20(25)21(26)12-17)23(31)15-30(35(4,33)34)19-9-7-8-18(27)13-19/h7-13,16,22H,5-6,14-15H2,1-4H3,(H,28,32).

What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 546.49 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132737523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).