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

C24H30Cl2IN3O4S — CID 132757715

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

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132757715) has the molecular formula C24H30Cl2IN3O4S and a molecular weight of 654.40 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132757715
• Molecular Formula: C24H30Cl2IN3O4S
• Molecular Weight: 654.40 g/mol
• Exact Mass: 653.04
• IUPAC Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl2IN3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-7-12-20(25)21(26)13-17)23(31)15-30(35(4,33)34)19-10-8-18(27)9-11-19/h7-13,16,22H,5-6,14-15H2,1-4H3,(H,28,32)
• InChIKey: NIFIEWPIQRCMBI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.40
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132757715) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.

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

The InChIKey is NIFIEWPIQRCMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2IN3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-7-12-20(25)21(26)13-17)23(31)15-30(35(4,33)34)19-10-8-18(27)9-11-19/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-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 654.40 g/mol, XLogP of 5.09, 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-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132757715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).