4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide

C13H19N3O3S — CID 83039708

IUPAC4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H19N3O3S/c1-19-11-10-15-8-9-16-20(17,18)13-4-2-12(3-5-13)6-7-14/h2-5,15-16H,6,8-11H2,1H3
InChIKeyDNAUNCDZOVUCER-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.27
Rot. Bonds9

About 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide

4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide (PubChem CID 83039708) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
PubChem CID83039708
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H19N3O3S/c1-19-11-10-15-8-9-16-20(17,18)13-4-2-12(3-5-13)6-7-14/h2-5,15-16H,6,8-11H2,1H3
InChIKeyDNAUNCDZOVUCER-UHFFFAOYSA-N
XLogP0.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethylamino)ethyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120717422
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717595
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 120717619
4-N-cyclopropyl-1-N-[2-(2-methoxyethylamino)ethyl]benzene-1,4-disulfonamide
CID 120717416
N-[2-(2-methoxyethylamino)ethyl]-4-(4-methoxyphenoxy)benzenesulfonamide;hydrochloride
CID 120717957
4-[2-(2-methoxyethylamino)ethylsulfamoyl]-N-methylbenzamide
CID 83036729
4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 103080920
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-butan-2-yl-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717880
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide (CID 83039708) is 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide is COCCNCCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The InChIKey is DNAUNCDZOVUCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-11-10-15-8-9-16-20(17,18)13-4-2-12(3-5-13)6-7-14/h2-5,15-16H,6,8-11H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 83039708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).