N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H39Cl2N3O6S — CID 132758456

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132758456) has the molecular formula C32H39Cl2N3O6S and a molecular weight of 664.65 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132758456
• Molecular Formula: C32H39Cl2N3O6S
• Molecular Weight: 664.65 g/mol
• Exact Mass: 663.19
• IUPAC Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H39Cl2N3O6S/c1-6-8-18-35-32(39)28(7-2)36(20-25-26(33)10-9-11-27(25)34)31(38)21-37(29-19-23(42-4)14-17-30(29)43-5)44(40,41)24-15-12-22(3)13-16-24/h9-17,19,28H,6-8,18,20-21H2,1-5H3,(H,35,39)
• InChIKey: SFEMEPYBVKLFEB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132758456) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The InChIKey is SFEMEPYBVKLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O6S/c1-6-8-18-35-32(39)28(7-2)36(20-25-26(33)10-9-11-27(25)34)31(38)21-37(29-19-23(42-4)14-17-30(29)43-5)44(40,41)24-15-12-22(3)13-16-24/h9-17,19,28H,6-8,18,20-21H2,1-5H3,(H,35,39).

What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 664.65 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132758456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).