2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C24H29Cl4N3O4S — CID 132695040

About 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132695040) has the molecular formula C24H29Cl4N3O4S and a molecular weight of 597.39 g/mol. Its IUPAC name is 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

• Compound Name: 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
• PubChem CID: 132695040
• Molecular Formula: C24H29Cl4N3O4S
• Molecular Weight: 597.39 g/mol
• Exact Mass: 595.06
• IUPAC Name: 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
• SMILES: CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H29Cl4N3O4S/c1-4-21(24(33)29-5-2)30(15-16-8-10-18(26)20(28)13-16)23(32)7-6-12-31(36(3,34)35)22-14-17(25)9-11-19(22)27/h8-11,13-14,21H,4-7,12,15H2,1-3H3,(H,29,33)
• InChIKey: JYLUKDMWXDBIMA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.39
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?

The IUPAC name of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132695040) is 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

What is the SMILES notation for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?

The canonical SMILES for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?

The InChIKey is JYLUKDMWXDBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl4N3O4S/c1-4-21(24(33)29-5-2)30(15-16-8-10-18(26)20(28)13-16)23(32)7-6-12-31(36(3,34)35)22-14-17(25)9-11-19(22)27/h8-11,13-14,21H,4-7,12,15H2,1-3H3,(H,29,33).

What are the key properties of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?

2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 597.39 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).