2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

C26H44N4O4S — CID 143632122

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (PubChem CID 143632122) has the molecular formula C26H44N4O4S and a molecular weight of 508.73 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
• PubChem CID: 143632122
• Molecular Formula: C26H44N4O4S
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.31
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C2CCC(N3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C26H44N4O4S/c1-20-17-24(33-6)18-21(2)26(20)35(32)28(4)15-16-34-19-25(31)29(5)22-7-9-23(10-8-22)30-13-11-27(3)12-14-30/h17-18,22-23H,7-16,19H2,1-6H3
• InChIKey: XQIQLUHQTMEQBN-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
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-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (CID 143632122) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.

What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C2CCC(N3CCN(C)CC3)CC2)c(C)c1.

What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?

The InChIKey is XQIQLUHQTMEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O4S/c1-20-17-24(33-6)18-21(2)26(20)35(32)28(4)15-16-34-19-25(31)29(5)22-7-9-23(10-8-22)30-13-11-27(3)12-14-30/h17-18,22-23H,7-16,19H2,1-6H3.

What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide has a molecular weight of 508.73 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 143632122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).