N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide

C9H19N3O2S — CID 56789878

IUPACN-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide
SMILESCN(CCCCC#N)CCNS(C)(=O)=O
InChIInChI=1S/C9H19N3O2S/c1-12(8-5-3-4-6-10)9-7-11-15(2,13)14/h11H,3-5,7-9H2,1-2H3
InChIKeyNSNLXEXXCCDFRK-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.16
Rot. Bonds8

About N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide

N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide (PubChem CID 56789878) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide
PubChem CID56789878
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC NameN-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide
SMILESCN(CCCCC#N)CCNS(C)(=O)=O
InChIInChI=1S/C9H19N3O2S/c1-12(8-5-3-4-6-10)9-7-11-15(2,13)14/h11H,3-5,7-9H2,1-2H3
InChIKeyNSNLXEXXCCDFRK-UHFFFAOYSA-N
XLogP0.16
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide (CID 56789878) is N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide is CN(CCCCC#N)CCNS(C)(=O)=O.
What is the InChIKey of N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide?
The InChIKey is NSNLXEXXCCDFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-12(8-5-3-4-6-10)9-7-11-15(2,13)14/h11H,3-5,7-9H2,1-2H3.
What are the key properties of N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide?
N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide has a molecular weight of 233.34 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 56789878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).