2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide

C26H46N4O5S — CID 123819323

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide
SMILESCCC(CCCCN(C)C(=O)COCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)N1CCNCC1
InChIInChI=1S/C26H46N4O5S/c1-7-23(30-14-11-27-12-15-30)10-8-9-13-28(4)25(31)20-35-17-16-29(5)36(32,33)26-21(2)18-24(34-6)19-22(26)3/h18-19,23,27H,7-17,20H2,1-6H3
InChIKeyGGBUMPYFLXTWHD-UHFFFAOYSA-N
MW526.74 g/mol
LogP2.26
Rot. Bonds15

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide (PubChem CID 123819323) has the molecular formula C26H46N4O5S and a molecular weight of 526.74 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide
PubChem CID123819323
Molecular FormulaC26H46N4O5S
Molecular Weight526.74 g/mol
Exact Mass526.32
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide
SMILESCCC(CCCCN(C)C(=O)COCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)N1CCNCC1
InChIInChI=1S/C26H46N4O5S/c1-7-23(30-14-11-27-12-15-30)10-8-9-13-28(4)25(31)20-35-17-16-29(5)36(32,33)26-21(2)18-24(34-6)19-22(26)3/h18-19,23,27H,7-17,20H2,1-6H3
InChIKeyGGBUMPYFLXTWHD-UHFFFAOYSA-N
XLogP2.26
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide (CID 123819323) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide is CCC(CCCCN(C)C(=O)COCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)N1CCNCC1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide?
The InChIKey is GGBUMPYFLXTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O5S/c1-7-23(30-14-11-27-12-15-30)10-8-9-13-28(4)25(31)20-35-17-16-29(5)36(32,33)26-21(2)18-24(34-6)19-22(26)3/h18-19,23,27H,7-17,20H2,1-6H3.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-(5-piperazin-1-ylheptyl)acetamide has a molecular weight of 526.74 g/mol, XLogP of 2.26, 15 rotatable bonds, 1 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-(5-piperazin-1-ylheptyl)acetamide is sourced from PubChem (CID 123819323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).