(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H33Cl3FN3O4S — CID 100618102

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100618102) has the molecular formula C31H33Cl3FN3O4S and a molecular weight of 669.05 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100618102
• Molecular Formula: C31H33Cl3FN3O4S
• Molecular Weight: 669.05 g/mol
• Exact Mass: 667.12
• IUPAC Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C31H33Cl3FN3O4S/c1-43(41,42)38(28-18-26(33)25(32)17-27(28)34)20-30(39)37(19-22-12-14-23(35)15-13-22)29(16-21-8-4-2-5-9-21)31(40)36-24-10-6-3-7-11-24/h2,4-5,8-9,12-15,17-18,24,29H,3,6-7,10-11,16,19-20H2,1H3,(H,36,40)/t29-/m0/s1
• InChIKey: NLBBUKRBJCMGCJ-LJAQVGFWSA-N
• XLogP: 6.64
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.05
LogP ≤ 5	6.64
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 (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100618102) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is NLBBUKRBJCMGCJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33Cl3FN3O4S/c1-43(41,42)38(28-18-26(33)25(32)17-27(28)34)20-30(39)37(19-22-12-14-23(35)15-13-22)29(16-21-8-4-2-5-9-21)31(40)36-24-10-6-3-7-11-24/h2,4-5,8-9,12-15,17-18,24,29H,3,6-7,10-11,16,19-20H2,1H3,(H,36,40)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 669.05 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100618102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).