N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide

C28H51NO5S — CID 121392292

IUPACN-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H51NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35(30,31)29(2)21-20-25-23-26(32-3)28(34-5)27(24-25)33-4/h23-24H,6-22H2,1-5H3
InChIKeyLRJSBGRDEXRHGE-UHFFFAOYSA-N
MW513.79 g/mol
LogP7.00
Rot. Bonds22

About N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide

N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide (PubChem CID 121392292) has the molecular formula C28H51NO5S and a molecular weight of 513.79 g/mol. Its IUPAC name is N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide
PubChem CID121392292
Molecular FormulaC28H51NO5S
Molecular Weight513.79 g/mol
Exact Mass513.35
IUPAC NameN-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H51NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35(30,31)29(2)21-20-25-23-26(32-3)28(34-5)27(24-25)33-4/h23-24H,6-22H2,1-5H3
InChIKeyLRJSBGRDEXRHGE-UHFFFAOYSA-N
XLogP7.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.79
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide 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-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide?
The IUPAC name of N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide (CID 121392292) is N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide?
The canonical SMILES for N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide is CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide?
The InChIKey is LRJSBGRDEXRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35(30,31)29(2)21-20-25-23-26(32-3)28(34-5)27(24-25)33-4/h23-24H,6-22H2,1-5H3.
What are the key properties of N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide?
N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide has a molecular weight of 513.79 g/mol, XLogP of 7.00, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]hexadecane-1-sulfonamide is sourced from PubChem (CID 121392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).