N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide

C26H40N6O5S — CID 59598100

About N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide

N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 59598100) has the molecular formula C26H40N6O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
• PubChem CID: 59598100
• Molecular Formula: C26H40N6O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-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)Cc2cccc(N(C)CCN(C)C)n2)c(C)c1
• InChI: InChI=1S/C26H40N6O5S/c1-19-14-22(37-8)15-20(2)26(19)38(35,36)32(7)18-24(33)27-16-25(34)31(6)17-21-10-9-11-23(28-21)30(5)13-12-29(3)4/h9-11,14-15H,12-13,16-18H2,1-8H3,(H,27,33)
• InChIKey: HIRZRHZKVXKKHN-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide (CID 59598100) is N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide.

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

The canonical SMILES for N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-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)Cc2cccc(N(C)CCN(C)C)n2)c(C)c1.

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

The InChIKey is HIRZRHZKVXKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O5S/c1-19-14-22(37-8)15-20(2)26(19)38(35,36)32(7)18-24(33)27-16-25(34)31(6)17-21-10-9-11-23(28-21)30(5)13-12-29(3)4/h9-11,14-15H,12-13,16-18H2,1-8H3,(H,27,33).

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

N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 548.71 g/mol, XLogP of 1.10, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 59598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).