N-(1-cyanobutyl)-2-ethoxyethanesulfonamide

C9H18N2O3S — CID 55219621

IUPACN-(1-cyanobutyl)-2-ethoxyethanesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)CCOCC
InChIInChI=1S/C9H18N2O3S/c1-3-5-9(8-10)11-15(12,13)7-6-14-4-2/h9,11H,3-7H2,1-2H3
InChIKeyMCBKCCYFTCJPKM-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.63
Rot. Bonds8

About N-(1-cyanobutyl)-2-ethoxyethanesulfonamide

N-(1-cyanobutyl)-2-ethoxyethanesulfonamide (PubChem CID 55219621) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(1-cyanobutyl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-2-ethoxyethanesulfonamide
PubChem CID55219621
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC NameN-(1-cyanobutyl)-2-ethoxyethanesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)CCOCC
InChIInChI=1S/C9H18N2O3S/c1-3-5-9(8-10)11-15(12,13)7-6-14-4-2/h9,11H,3-7H2,1-2H3
InChIKeyMCBKCCYFTCJPKM-UHFFFAOYSA-N
XLogP0.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.63
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-(1-cyanobutyl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(1-cyanobutyl)-2-ethoxyethanesulfonamide (CID 55219621) is N-(1-cyanobutyl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(1-cyanobutyl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(1-cyanobutyl)-2-ethoxyethanesulfonamide is CCCC(C#N)NS(=O)(=O)CCOCC.
What is the InChIKey of N-(1-cyanobutyl)-2-ethoxyethanesulfonamide?
The InChIKey is MCBKCCYFTCJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-5-9(8-10)11-15(12,13)7-6-14-4-2/h9,11H,3-7H2,1-2H3.
What are the key properties of N-(1-cyanobutyl)-2-ethoxyethanesulfonamide?
N-(1-cyanobutyl)-2-ethoxyethanesulfonamide has a molecular weight of 234.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 55219621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).