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

C26H36N4O6S — CID 132734254

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

N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132734254) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132734254
• Molecular Formula: C26H36N4O6S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C26H36N4O6S/c1-6-8-14-27-26(32)23(7-2)28(17-21-11-9-10-19(3)15-21)25(31)18-29(37(5,35)36)24-16-22(30(33)34)13-12-20(24)4/h9-13,15-16,23H,6-8,14,17-18H2,1-5H3,(H,27,32)
• InChIKey: QWPWNMFFODZVBQ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.70
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-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132734254) is N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

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

The InChIKey is QWPWNMFFODZVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-6-8-14-27-26(32)23(7-2)28(17-21-11-9-10-19(3)15-21)25(31)18-29(37(5,35)36)24-16-22(30(33)34)13-12-20(24)4/h9-13,15-16,23H,6-8,14,17-18H2,1-5H3,(H,27,32).

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

N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 532.66 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).