2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C25H34ClN3O4S — CID 132681201

About 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132681201) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132681201
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O4S/c1-7-22(25(31)27-17(2)3)28(15-20-11-13-21(26)14-12-20)24(30)16-29(34(6,32)33)23-10-8-9-18(4)19(23)5/h8-14,17,22H,7,15-16H2,1-6H3,(H,27,31)
• InChIKey: IFCPBFOADOUJFF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132681201) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is IFCPBFOADOUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-7-22(25(31)27-17(2)3)28(15-20-11-13-21(26)14-12-20)24(30)16-29(34(6,32)33)23-10-8-9-18(4)19(23)5/h8-14,17,22H,7,15-16H2,1-6H3,(H,27,31).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).