2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

C28H34N2O5S — CID 30206148

About 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30206148) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 30206148
• Molecular Formula: C28H34N2O5S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: COc1ccc(C)cc1N(CC(=O)NCCCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H34N2O5S/c1-21(2)35-24-15-13-23(14-16-24)9-8-18-29-28(31)20-30(26-19-22(3)12-17-27(26)34-4)36(32,33)25-10-6-5-7-11-25/h5-7,10-17,19,21H,8-9,18,20H2,1-4H3,(H,29,31)
• InChIKey: ZQCQWHPYZMYYMO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 30206148) is 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is COc1ccc(C)cc1N(CC(=O)NCCCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The InChIKey is ZQCQWHPYZMYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-21(2)35-24-15-13-23(14-16-24)9-8-18-29-28(31)20-30(26-19-22(3)12-17-27(26)34-4)36(32,33)25-10-6-5-7-11-25/h5-7,10-17,19,21H,8-9,18,20H2,1-4H3,(H,29,31).

What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 510.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).