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

C29H36N2O4S — CID 133186192

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

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 133186192) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• PubChem CID: 133186192
• Molecular Formula: C29H36N2O4S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• SMILES: COc1cc(C)c(C(C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C29H36N2O4S/c1-19(2)25-17-26(21(4)16-28(25)35-7)23(6)30-29(32)18-31(27-14-13-20(3)15-22(27)5)36(33,34)24-11-9-8-10-12-24/h8-17,19,23H,18H2,1-7H3,(H,30,32)
• InChIKey: DDLXJCZBFANBIH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (CID 133186192) is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is COc1cc(C)c(C(C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1C(C)C.

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

The InChIKey is DDLXJCZBFANBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-19(2)25-17-26(21(4)16-28(25)35-7)23(6)30-29(32)18-31(27-14-13-20(3)15-22(27)5)36(33,34)24-11-9-8-10-12-24/h8-17,19,23H,18H2,1-7H3,(H,30,32).

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

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 508.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 133186192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).