2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C34H35Cl2N3O5S — CID 132645280

About 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132645280) has the molecular formula C34H35Cl2N3O5S and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132645280
• Molecular Formula: C34H35Cl2N3O5S
• Molecular Weight: 668.64 g/mol
• Exact Mass: 667.17
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H35Cl2N3O5S/c1-3-37-34(41)31(22-25-11-6-5-7-12-25)38(23-26-13-10-14-28(36)21-26)33(40)24-39(30-15-8-9-16-32(30)44-4-2)45(42,43)29-19-17-27(35)18-20-29/h5-21,31H,3-4,22-24H2,1-2H3,(H,37,41)
• InChIKey: YPKQRZYXOFWWGU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132645280) is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is YPKQRZYXOFWWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O5S/c1-3-37-34(41)31(22-25-11-6-5-7-12-25)38(23-26-13-10-14-28(36)21-26)33(40)24-39(30-15-8-9-16-32(30)44-4-2)45(42,43)29-19-17-27(35)18-20-29/h5-21,31H,3-4,22-24H2,1-2H3,(H,37,41).

What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 668.64 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).