2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide

C26H29ClN2O4S — CID 30200408

About 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30200408) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 30200408
• Molecular Formula: C26H29ClN2O4S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: CC(C)Oc1cccc(CCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C26H29ClN2O4S/c1-20(2)33-22-12-8-10-21(18-22)11-9-17-28-26(30)19-29(25-16-7-6-15-24(25)27)34(31,32)23-13-4-3-5-14-23/h3-8,10,12-16,18,20H,9,11,17,19H2,1-2H3,(H,28,30)
• InChIKey: WPODKBPOYHCKOT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	5.07
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-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (CID 30200408) is 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is CC(C)Oc1cccc(CCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?

The InChIKey is WPODKBPOYHCKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-20(2)33-22-12-8-10-21(18-22)11-9-17-28-26(30)19-29(25-16-7-6-15-24(25)27)34(31,32)23-13-4-3-5-14-23/h3-8,10,12-16,18,20H,9,11,17,19H2,1-2H3,(H,28,30).

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

2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 501.05 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30200408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).