2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H32ClN3O4S — CID 133195222

About 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195222) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133195222
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H32ClN3O4S/c1-21(2)30-28(34)26(17-22-11-6-4-7-12-22)31(19-23-13-8-5-9-14-23)27(33)20-32(37(3,35)36)25-16-10-15-24(29)18-25/h4-16,18,21,26H,17,19-20H2,1-3H3,(H,30,34)
• InChIKey: JMMXLERDUDQQNM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195222) is 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is JMMXLERDUDQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-21(2)30-28(34)26(17-22-11-6-4-7-12-22)31(19-23-13-8-5-9-14-23)27(33)20-32(37(3,35)36)25-16-10-15-24(29)18-25/h4-16,18,21,26H,17,19-20H2,1-3H3,(H,30,34).

What are the key properties of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).