(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C25H33Cl2N3O4S — CID 100588925

About (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100588925) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100588925
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-4-15-28-25(32)23(5-2)30(18-19-13-14-20(26)17-22(19)27)24(31)12-9-16-29(3)35(33,34)21-10-7-6-8-11-21/h6-8,10-11,13-14,17,23H,4-5,9,12,15-16,18H2,1-3H3,(H,28,32)/t23-/m1/s1
• InChIKey: UAWPCOMZAYDZKD-HSZRJFAPSA-N
• XLogP: 4.73
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100588925) is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

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

The InChIKey is UAWPCOMZAYDZKD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-4-15-28-25(32)23(5-2)30(18-19-13-14-20(26)17-22(19)27)24(31)12-9-16-29(3)35(33,34)21-10-7-6-8-11-21/h6-8,10-11,13-14,17,23H,4-5,9,12,15-16,18H2,1-3H3,(H,28,32)/t23-/m1/s1.

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

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100588925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).