N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

C24H30Cl3N3O5S — CID 132745280

About N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132745280) has the molecular formula C24H30Cl3N3O5S and a molecular weight of 578.95 g/mol. Its IUPAC name is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132745280
• Molecular Formula: C24H30Cl3N3O5S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 577.10
• IUPAC Name: N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl3N3O5S/c1-5-6-11-28-24(32)16(2)29(14-17-7-9-18(35-3)10-8-17)23(31)15-30(36(4,33)34)22-13-20(26)19(25)12-21(22)27/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3,(H,28,32)
• InChIKey: ODPXYTLCUDPKIC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132745280) is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The InChIKey is ODPXYTLCUDPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O5S/c1-5-6-11-28-24(32)16(2)29(14-17-7-9-18(35-3)10-8-17)23(31)15-30(36(4,33)34)22-13-20(26)19(25)12-21(22)27/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3,(H,28,32).

What are the key properties of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 578.95 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132745280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).