2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide

C26H38N4O5S — CID 143632449

About 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide (PubChem CID 143632449) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
• PubChem CID: 143632449
• Molecular Formula: C26H38N4O5S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(NC(=O)CN(C)C)cc2)c(C)c1
• InChI: InChI=1S/C26H38N4O5S/c1-19-14-23(34-7)15-20(2)26(19)36(33)30(6)12-13-35-18-25(32)29(5)16-21-8-10-22(11-9-21)27-24(31)17-28(3)4/h8-11,14-15H,12-13,16-18H2,1-7H3,(H,27,31)
• InChIKey: NPRFGJOVKBHYRG-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide (CID 143632449) is 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(NC(=O)CN(C)C)cc2)c(C)c1.

What is the InChIKey of 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide?

The InChIKey is NPRFGJOVKBHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-19-14-23(34-7)15-20(2)26(19)36(33)30(6)12-13-35-18-25(32)29(5)16-21-8-10-22(11-9-21)27-24(31)17-28(3)4/h8-11,14-15H,12-13,16-18H2,1-7H3,(H,27,31).

What are the key properties of 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide?

2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide has a molecular weight of 518.68 g/mol, XLogP of 2.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 143632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).