(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C20H21Cl3FN3O4S — CID 100628498

About (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100628498) has the molecular formula C20H21Cl3FN3O4S and a molecular weight of 524.83 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
• PubChem CID: 100628498
• Molecular Formula: C20H21Cl3FN3O4S
• Molecular Weight: 524.83 g/mol
• Exact Mass: 523.03
• IUPAC Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C20H21Cl3FN3O4S/c1-12(20(29)25-2)26(10-13-6-4-5-7-17(13)24)19(28)11-27(32(3,30)31)18-9-15(22)14(21)8-16(18)23/h4-9,12H,10-11H2,1-3H3,(H,25,29)/t12-/m1/s1
• InChIKey: SFSGOVDHTRRNLF-GFCCVEGCSA-N
• XLogP: 3.72
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	3.72
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 (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?

The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100628498) is (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?

The InChIKey is SFSGOVDHTRRNLF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21Cl3FN3O4S/c1-12(20(29)25-2)26(10-13-6-4-5-7-17(13)24)19(28)11-27(32(3,30)31)18-9-15(22)14(21)8-16(18)23/h4-9,12H,10-11H2,1-3H3,(H,25,29)/t12-/m1/s1.

What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?

(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 524.83 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100628498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).