2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

C29H36N2O6S — CID 133186210

About 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 133186210) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• PubChem CID: 133186210
• Molecular Formula: C29H36N2O6S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• SMILES: COc1ccc(N(CC(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)S(=O)(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C29H36N2O6S/c1-19(2)24-17-25(20(3)15-27(24)36-6)21(4)30-29(32)18-31(38(33,34)23-11-9-8-10-12-23)22-13-14-26(35-5)28(16-22)37-7/h8-17,19,21H,18H2,1-7H3,(H,30,32)
• InChIKey: PWJCZXCUVAXPLP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (CID 133186210) is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is COc1ccc(N(CC(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)S(=O)(=O)c2ccccc2)cc1OC.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The InChIKey is PWJCZXCUVAXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-19(2)24-17-25(20(3)15-27(24)36-6)21(4)30-29(32)18-31(38(33,34)23-11-9-8-10-12-23)22-13-14-26(35-5)28(16-22)37-7/h8-17,19,21H,18H2,1-7H3,(H,30,32).

What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 540.68 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 133186210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).