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

C31H37Cl2N3O4S — CID 132753625

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

N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132753625) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132753625
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-5-7-18-34-31(38)28(6-2)35(20-24-11-9-8-10-23(24)4)30(37)21-36(29-19-25(32)14-17-27(29)33)41(39,40)26-15-12-22(3)13-16-26/h8-17,19,28H,5-7,18,20-21H2,1-4H3,(H,34,38)
• InChIKey: DOQKSORHRFQFOB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132753625) is N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is DOQKSORHRFQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-5-7-18-34-31(38)28(6-2)35(20-24-11-9-8-10-23(24)4)30(37)21-36(29-19-25(32)14-17-27(29)33)41(39,40)26-15-12-22(3)13-16-26/h8-17,19,28H,5-7,18,20-21H2,1-4H3,(H,34,38).

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

N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 618.63 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132753625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).