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

C31H37Cl2N3O6S — CID 132757483

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

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132757483) has the molecular formula C31H37Cl2N3O6S and a molecular weight of 650.63 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132757483
• Molecular Formula: C31H37Cl2N3O6S
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.18
• IUPAC Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H37Cl2N3O6S/c1-6-7-17-34-31(38)22(3)35(19-25-26(32)9-8-10-27(25)33)30(37)20-36(28-18-23(41-4)13-16-29(28)42-5)43(39,40)24-14-11-21(2)12-15-24/h8-16,18,22H,6-7,17,19-20H2,1-5H3,(H,34,38)
• InChIKey: LJHWFNGNDPZLFI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	5.85
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]propanamide?

The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132757483) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

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

The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)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]propanamide?

The InChIKey is LJHWFNGNDPZLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O6S/c1-6-7-17-34-31(38)22(3)35(19-25-26(32)9-8-10-27(25)33)30(37)20-36(28-18-23(41-4)13-16-29(28)42-5)43(39,40)24-14-11-21(2)12-15-24/h8-16,18,22H,6-7,17,19-20H2,1-5H3,(H,34,38).

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

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 650.63 g/mol, XLogP of 5.85, 14 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]propanamide is sourced from PubChem (CID 132757483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).