(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H44ClN3O5S — CID 100596343

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100596343) has the molecular formula C39H44ClN3O5S and a molecular weight of 702.32 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100596343
• Molecular Formula: C39H44ClN3O5S
• Molecular Weight: 702.32 g/mol
• Exact Mass: 701.27
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C39H44ClN3O5S/c1-3-48-37-20-11-10-19-35(37)43(49(46,47)34-23-21-29(2)22-24-34)28-38(44)42(27-31-15-12-16-32(40)25-31)36(26-30-13-6-4-7-14-30)39(45)41-33-17-8-5-9-18-33/h4,6-7,10-16,19-25,33,36H,3,5,8-9,17-18,26-28H2,1-2H3,(H,41,45)/t36-/m0/s1
• InChIKey: VHNWXNAJLOJGAF-BHVANESWSA-N
• XLogP: 7.33
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.32
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100596343) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VHNWXNAJLOJGAF-BHVANESWSA-N. The full InChI is InChI=1S/C39H44ClN3O5S/c1-3-48-37-20-11-10-19-35(37)43(49(46,47)34-23-21-29(2)22-24-34)28-38(44)42(27-31-15-12-16-32(40)25-31)36(26-30-13-6-4-7-14-30)39(45)41-33-17-8-5-9-18-33/h4,6-7,10-16,19-25,33,36H,3,5,8-9,17-18,26-28H2,1-2H3,(H,41,45)/t36-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 702.32 g/mol, XLogP of 7.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).