N-methyl-2-(methylamino)-N-octadecylethanesulfonamide

C22H48N2O2S — CID 91692977

IUPACN-methyl-2-(methylamino)-N-octadecylethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)CCNC
InChIInChI=1S/C22H48N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(3)27(25,26)22-20-23-2/h23H,4-22H2,1-3H3
InChIKeyZEAGXLURAGXXFU-UHFFFAOYSA-N
MW404.71 g/mol
LogP5.73
Rot. Bonds21

About N-methyl-2-(methylamino)-N-octadecylethanesulfonamide

N-methyl-2-(methylamino)-N-octadecylethanesulfonamide (PubChem CID 91692977) has the molecular formula C22H48N2O2S and a molecular weight of 404.71 g/mol. Its IUPAC name is N-methyl-2-(methylamino)-N-octadecylethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(methylamino)-N-octadecylethanesulfonamide
PubChem CID91692977
Molecular FormulaC22H48N2O2S
Molecular Weight404.71 g/mol
Exact Mass404.34
IUPAC NameN-methyl-2-(methylamino)-N-octadecylethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)CCNC
InChIInChI=1S/C22H48N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(3)27(25,26)22-20-23-2/h23H,4-22H2,1-3H3
InChIKeyZEAGXLURAGXXFU-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-(methylamino)-N-octadecylethanesulfonamide?
The IUPAC name of N-methyl-2-(methylamino)-N-octadecylethanesulfonamide (CID 91692977) is N-methyl-2-(methylamino)-N-octadecylethanesulfonamide.
What is the SMILES notation for N-methyl-2-(methylamino)-N-octadecylethanesulfonamide?
The canonical SMILES for N-methyl-2-(methylamino)-N-octadecylethanesulfonamide is CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)CCNC.
What is the InChIKey of N-methyl-2-(methylamino)-N-octadecylethanesulfonamide?
The InChIKey is ZEAGXLURAGXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(3)27(25,26)22-20-23-2/h23H,4-22H2,1-3H3.
What are the key properties of N-methyl-2-(methylamino)-N-octadecylethanesulfonamide?
N-methyl-2-(methylamino)-N-octadecylethanesulfonamide has a molecular weight of 404.71 g/mol, XLogP of 5.73, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(methylamino)-N-octadecylethanesulfonamide is sourced from PubChem (CID 91692977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).