2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C28H34N4O3S — CID 53280357

About 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 53280357) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 53280357
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2cccc(C)c2C)cc1
• InChI: InChI=1S/C28H34N4O3S/c1-21-8-14-26(15-9-21)36(34,35)32(27-7-5-6-22(2)23(27)3)20-28(33)29-24-10-12-25(13-11-24)31-18-16-30(4)17-19-31/h5-15H,16-20H2,1-4H3,(H,29,33)
• InChIKey: HFFKEGMXKCSDAG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?

The IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 53280357) is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2cccc(C)c2C)cc1.

What is the InChIKey of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is HFFKEGMXKCSDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-21-8-14-26(15-9-21)36(34,35)32(27-7-5-6-22(2)23(27)3)20-28(33)29-24-10-12-25(13-11-24)31-18-16-30(4)17-19-31/h5-15H,16-20H2,1-4H3,(H,29,33).

What are the key properties of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?

2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 506.67 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 53280357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).