2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

C24H31Cl2N3O4S — CID 132684470

About 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132684470) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
• PubChem CID: 132684470
• Molecular Formula: C24H31Cl2N3O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
• SMILES: CCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
• InChI: InChI=1S/C24H31Cl2N3O4S/c1-6-21(24(31)27-7-2)28(14-18-19(25)12-9-13-20(18)26)22(30)15-29(34(5,32)33)23-16(3)10-8-11-17(23)4/h8-13,21H,6-7,14-15H2,1-5H3,(H,27,31)
• InChIKey: YDPNGTNGQPWTJM-UHFFFAOYSA-N
• XLogP: 4.32
• 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	528.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132684470) is 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?

The InChIKey is YDPNGTNGQPWTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-6-21(24(31)27-7-2)28(14-18-19(25)12-9-13-20(18)26)22(30)15-29(34(5,32)33)23-16(3)10-8-11-17(23)4/h8-13,21H,6-7,14-15H2,1-5H3,(H,27,31).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?

2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 528.50 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132684470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).