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

C24H46N6O5S — CID 59450618

IUPACN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C24H46N6O5S/c1-35-20-19-25-23(31)18-15-21-36(33,34)28-24(32)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-22-26-29-30-27-22/h2-21H2,1H3,(H,25,31)(H,28,32)(H,26,27,29,30)
InChIKeyDEDFRLZVPGWPIQ-UHFFFAOYSA-N
MW530.74 g/mol
LogP3.19
Rot. Bonds24

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

N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 59450618) has the molecular formula C24H46N6O5S and a molecular weight of 530.74 g/mol. Its IUPAC name is N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID59450618
Molecular FormulaC24H46N6O5S
Molecular Weight530.74 g/mol
Exact Mass530.33
IUPAC NameN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C24H46N6O5S/c1-35-20-19-25-23(31)18-15-21-36(33,34)28-24(32)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-22-26-29-30-27-22/h2-21H2,1H3,(H,25,31)(H,28,32)(H,26,27,29,30)
InChIKeyDEDFRLZVPGWPIQ-UHFFFAOYSA-N
XLogP3.19
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 59450618) is N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is COCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is DEDFRLZVPGWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O5S/c1-35-20-19-25-23(31)18-15-21-36(33,34)28-24(32)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-22-26-29-30-27-22/h2-21H2,1H3,(H,25,31)(H,28,32)(H,26,27,29,30).
What are the key properties of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 530.74 g/mol, XLogP of 3.19, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 59450618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).