N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C26H50N6O6S — CID 59471391

IUPACN-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCOCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C26H50N6O6S/c1-37-21-22-38-20-19-27-25(33)18-15-23-39(35,36)30-26(34)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-24-28-31-32-29-24/h2-23H2,1H3,(H,27,33)(H,30,34)(H,28,29,31,32)
InChIKeyBETFGYAIYWHJME-UHFFFAOYSA-N
MW574.79 g/mol
LogP3.21
Rot. Bonds27

About N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 59471391) has the molecular formula C26H50N6O6S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID59471391
Molecular FormulaC26H50N6O6S
Molecular Weight574.79 g/mol
Exact Mass574.35
IUPAC NameN-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCOCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C26H50N6O6S/c1-37-21-22-38-20-19-27-25(33)18-15-23-39(35,36)30-26(34)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-24-28-31-32-29-24/h2-23H2,1H3,(H,27,33)(H,30,34)(H,28,29,31,32)
InChIKeyBETFGYAIYWHJME-UHFFFAOYSA-N
XLogP3.21
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 59471391) is N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is BETFGYAIYWHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O6S/c1-37-21-22-38-20-19-27-25(33)18-15-23-39(35,36)30-26(34)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-24-28-31-32-29-24/h2-23H2,1H3,(H,27,33)(H,30,34)(H,28,29,31,32).
What are the key properties of N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 574.79 g/mol, XLogP of 3.21, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 59471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).