N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

C25H32Cl2N4O6S — CID 132747774

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (PubChem CID 132747774) has the molecular formula C25H32Cl2N4O6S and a molecular weight of 587.53 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• PubChem CID: 132747774
• Molecular Formula: C25H32Cl2N4O6S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.14
• IUPAC Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C25H32Cl2N4O6S/c1-5-7-12-28-25(33)22(6-2)29(15-18-9-11-20(26)21(27)13-18)24(32)16-30(38(4,36)37)23-14-19(31(34)35)10-8-17(23)3/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3,(H,28,33)
• InChIKey: PEXAKOJWCHWRPH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (CID 132747774) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The InChIKey is PEXAKOJWCHWRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O6S/c1-5-7-12-28-25(33)22(6-2)29(15-18-9-11-20(26)21(27)13-18)24(32)16-30(38(4,36)37)23-14-19(31(34)35)10-8-17(23)3/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3,(H,28,33).

What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide has a molecular weight of 587.53 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132747774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).