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

C28H48N4O4S — CID 143761907

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide (PubChem CID 143761907) has the molecular formula C28H48N4O4S and a molecular weight of 536.78 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide
• PubChem CID: 143761907
• Molecular Formula: C28H48N4O4S
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.34
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C(C)C2CCC(N3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C28H48N4O4S/c1-21-18-26(35-7)19-22(2)28(21)37(34)30(5)16-17-36-20-27(33)31(6)23(3)24-8-10-25(11-9-24)32-14-12-29(4)13-15-32/h18-19,23-25H,8-17,20H2,1-7H3
• InChIKey: HDSRYCXNNXXGNJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	2.94
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-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide (CID 143761907) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide.

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

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

The InChIKey is HDSRYCXNNXXGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O4S/c1-21-18-26(35-7)19-22(2)28(21)37(34)30(5)16-17-36-20-27(33)31(6)23(3)24-8-10-25(11-9-24)32-14-12-29(4)13-15-32/h18-19,23-25H,8-17,20H2,1-7H3.

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide has a molecular weight of 536.78 g/mol, XLogP of 2.94, 11 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-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide is sourced from PubChem (CID 143761907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).