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

C22H42N6O4S — CID 67104639

IUPACN-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C22H42N6O4S/c1-23-21(29)18-15-19-33(31,32)26-22(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-24-27-28-25-20/h2-19H2,1H3,(H,23,29)(H,26,30)(H,24,25,27,28)
InChIKeyGXHAJPBTKZEDMV-UHFFFAOYSA-N
MW486.68 g/mol
LogP3.18
Rot. Bonds21

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

N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 67104639) has the molecular formula C22H42N6O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID67104639
Molecular FormulaC22H42N6O4S
Molecular Weight486.68 g/mol
Exact Mass486.30
IUPAC NameN-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C22H42N6O4S/c1-23-21(29)18-15-19-33(31,32)26-22(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-24-27-28-25-20/h2-19H2,1H3,(H,23,29)(H,26,30)(H,24,25,27,28)
InChIKeyGXHAJPBTKZEDMV-UHFFFAOYSA-N
XLogP3.18
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 67104639) is N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is GXHAJPBTKZEDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O4S/c1-23-21(29)18-15-19-33(31,32)26-22(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-24-27-28-25-20/h2-19H2,1H3,(H,23,29)(H,26,30)(H,24,25,27,28).
What are the key properties of N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 486.68 g/mol, XLogP of 3.18, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 67104639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).