N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H32Cl3N3O4S — CID 132633517

About N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132633517) has the molecular formula C26H32Cl3N3O4S and a molecular weight of 588.99 g/mol. Its IUPAC name is N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132633517
• Molecular Formula: C26H32Cl3N3O4S
• Molecular Weight: 588.99 g/mol
• Exact Mass: 587.12
• IUPAC Name: N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C26H32Cl3N3O4S/c1-3-23(26(34)30-19-11-7-8-12-19)31(14-13-18-9-5-4-6-10-18)25(33)17-32(37(2,35)36)24-16-21(28)20(27)15-22(24)29/h4-6,9-10,15-16,19,23H,3,7-8,11-14,17H2,1-2H3,(H,30,34)
• InChIKey: QDUKVJDMMPBKLB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132633517) is N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is QDUKVJDMMPBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl3N3O4S/c1-3-23(26(34)30-19-11-7-8-12-19)31(14-13-18-9-5-4-6-10-18)25(33)17-32(37(2,35)36)24-16-21(28)20(27)15-22(24)29/h4-6,9-10,15-16,19,23H,3,7-8,11-14,17H2,1-2H3,(H,30,34).

What are the key properties of N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 588.99 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132633517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).