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

C28H48N4O5S — CID 25192957

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 25192957) has the molecular formula C28H48N4O5S and a molecular weight of 552.78 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide
• PubChem CID: 25192957
• Molecular Formula: C28H48N4O5S
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.33
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(CN3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C28H48N4O5S/c1-22-17-26(36-6)18-23(2)28(22)38(34,35)31(5)15-16-37-21-27(33)30(4)19-24-7-9-25(10-8-24)20-32-13-11-29(3)12-14-32/h17-18,24-25H,7-16,19-21H2,1-6H3
• InChIKey: DHNZWXNUQHHPTH-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide (CID 25192957) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide.

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

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(CN3CCN(C)CC3)CC2)c(C)c1.

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

The InChIKey is DHNZWXNUQHHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O5S/c1-22-17-26(36-6)18-23(2)28(22)38(34,35)31(5)15-16-37-21-27(33)30(4)19-24-7-9-25(10-8-24)20-32-13-11-29(3)12-14-32/h17-18,24-25H,7-16,19-21H2,1-6H3.

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 552.78 g/mol, XLogP of 2.46, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 25192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).