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

C27H31ClN2O4S — CID 30206906

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

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30206906) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 30206906
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: Cc1ccc(Cl)cc1N(CC(=O)NCCCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H31ClN2O4S/c1-20(2)34-24-15-12-22(13-16-24)8-7-17-29-27(31)19-30(26-18-23(28)14-11-21(26)3)35(32,33)25-9-5-4-6-10-25/h4-6,9-16,18,20H,7-8,17,19H2,1-3H3,(H,29,31)
• InChIKey: XRKJBBCXIHKJLG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	5.38
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)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 30206906) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is Cc1ccc(Cl)cc1N(CC(=O)NCCCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1.

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

The InChIKey is XRKJBBCXIHKJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-20(2)34-24-15-12-22(13-16-24)8-7-17-29-27(31)19-30(26-18-23(28)14-11-21(26)3)35(32,33)25-9-5-4-6-10-25/h4-6,9-16,18,20H,7-8,17,19H2,1-3H3,(H,29,31).

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

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30206906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).