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

C26H32Cl2N4O6S — CID 132635448

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

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (PubChem CID 132635448) has the molecular formula C26H32Cl2N4O6S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• PubChem CID: 132635448
• Molecular Formula: C26H32Cl2N4O6S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.14
• IUPAC Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C26H32Cl2N4O6S/c1-4-23(26(34)29-19-7-5-6-8-19)30(15-18-10-12-21(27)22(28)13-18)25(33)16-31(39(3,37)38)24-14-20(32(35)36)11-9-17(24)2/h9-14,19,23H,4-8,15-16H2,1-3H3,(H,29,34)
• InChIKey: QYMHNUKBMAQJIH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (CID 132635448) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

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

The InChIKey is QYMHNUKBMAQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O6S/c1-4-23(26(34)29-19-7-5-6-8-19)30(15-18-10-12-21(27)22(28)13-18)25(33)16-31(39(3,37)38)24-14-20(32(35)36)11-9-17(24)2/h9-14,19,23H,4-8,15-16H2,1-3H3,(H,29,34).

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

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide has a molecular weight of 599.54 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132635448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).