2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

C28H34N2O4S — CID 30211254

About 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30211254) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 30211254
• Molecular Formula: C28H34N2O4S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.22
• IUPAC Name: 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(OC(C)C)cc2)c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H34N2O4S/c1-21(2)34-26-14-12-24(13-15-26)8-6-18-29-28(31)20-30(25-9-5-7-23(4)19-25)35(32,33)27-16-10-22(3)11-17-27/h5,7,9-17,19,21H,6,8,18,20H2,1-4H3,(H,29,31)
• InChIKey: VWQLPBBIZCAASQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.03
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 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 30211254) is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The canonical SMILES for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(OC(C)C)cc2)c2cccc(C)c2)cc1.

What is the InChIKey of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The InChIKey is VWQLPBBIZCAASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-21(2)34-26-14-12-24(13-15-26)8-6-18-29-28(31)20-30(25-9-5-7-23(4)19-25)35(32,33)27-16-10-22(3)11-17-27/h5,7,9-17,19,21H,6,8,18,20H2,1-4H3,(H,29,31).

What are the key properties of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 494.66 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30211254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).