N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide

C25H42N4O6S — CID 25186180

About N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide

N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 25186180) has the molecular formula C25H42N4O6S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
• PubChem CID: 25186180
• Molecular Formula: C25H42N4O6S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)C2CCC(OCCN(C)C)CC2)c(C)c1
• InChI: InChI=1S/C25H42N4O6S/c1-18-14-22(34-7)15-19(2)25(18)36(32,33)28(5)17-23(30)26-16-24(31)29(6)20-8-10-21(11-9-20)35-13-12-27(3)4/h14-15,20-21H,8-13,16-17H2,1-7H3,(H,26,30)
• InChIKey: SOMPBBBSULEHFB-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide (CID 25186180) is N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)C2CCC(OCCN(C)C)CC2)c(C)c1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide?

The InChIKey is SOMPBBBSULEHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O6S/c1-18-14-22(34-7)15-19(2)25(18)36(32,33)28(5)17-23(30)26-16-24(31)29(6)20-8-10-21(11-9-20)35-13-12-27(3)4/h14-15,20-21H,8-13,16-17H2,1-7H3,(H,26,30).

What are the key properties of N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide?

N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 526.70 g/mol, XLogP of 1.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 25186180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).