2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H40ClN3O5S — CID 133256316

About 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133256316) has the molecular formula C36H40ClN3O5S and a molecular weight of 662.25 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133256316
• Molecular Formula: C36H40ClN3O5S
• Molecular Weight: 662.25 g/mol
• Exact Mass: 661.24
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H40ClN3O5S/c1-5-45-32-18-16-31(17-19-32)40(46(43,44)33-20-14-27(4)15-21-33)25-35(41)39(24-29-12-9-13-30(37)22-29)34(36(42)38-26(2)3)23-28-10-7-6-8-11-28/h6-22,26,34H,5,23-25H2,1-4H3,(H,38,42)
• InChIKey: QOIRAOGTTKNRQO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.25
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133256316) is 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is QOIRAOGTTKNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O5S/c1-5-45-32-18-16-31(17-19-32)40(46(43,44)33-20-14-27(4)15-21-33)25-35(41)39(24-29-12-9-13-30(37)22-29)34(36(42)38-26(2)3)23-28-10-7-6-8-11-28/h6-22,26,34H,5,23-25H2,1-4H3,(H,38,42).

What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 662.25 g/mol, XLogP of 6.41, 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-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133256316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).