2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H29Cl4N3O4S — CID 133192523

About 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133192523) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133192523
• Molecular Formula: C28H29Cl4N3O4S
• Molecular Weight: 645.44 g/mol
• Exact Mass: 643.06
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C28H29Cl4N3O4S/c1-18(2)33-28(37)26(13-19-9-5-4-6-10-19)34(16-20-11-7-8-12-21(20)29)27(36)17-35(40(3,38)39)25-15-23(31)22(30)14-24(25)32/h4-12,14-15,18,26H,13,16-17H2,1-3H3,(H,33,37)
• InChIKey: JMGUBNKZJASAGU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.44
LogP ≤ 5	6.23
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 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133192523) is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is JMGUBNKZJASAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-18(2)33-28(37)26(13-19-9-5-4-6-10-19)34(16-20-11-7-8-12-21(20)29)27(36)17-35(40(3,38)39)25-15-23(31)22(30)14-24(25)32/h4-12,14-15,18,26H,13,16-17H2,1-3H3,(H,33,37).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 645.44 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133192523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).