2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C26H35Cl2N3O4S — CID 132740115

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132740115) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132740115
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-5-24(26(33)29-17-19(2)3)31(18-20-13-14-22(27)23(28)16-20)25(32)12-9-15-30(4)36(34,35)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,19,24H,5,9,12,15,17-18H2,1-4H3,(H,29,33)
• InChIKey: IDUTYSJSCKSPRN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132740115) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is IDUTYSJSCKSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-5-24(26(33)29-17-19(2)3)31(18-20-13-14-22(27)23(28)16-20)25(32)12-9-15-30(4)36(34,35)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,19,24H,5,9,12,15,17-18H2,1-4H3,(H,29,33).

What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 556.56 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132740115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).