4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide

C13H18N2O2S2 — CID 115662739

IUPAC4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S2/c1-3-18-9-8-11(2)15-19(16,17)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyXWHXBSJCIZVXRC-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.37
Rot. Bonds7

About 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide

4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115662739) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115662739
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S2/c1-3-18-9-8-11(2)15-19(16,17)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyXWHXBSJCIZVXRC-UHFFFAOYSA-N
XLogP2.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
[(4S)-4-[(4-cyanophenyl)sulfonylamino]pentyl]-diethylazanium
CID 8000368
4-cyano-N-[(2R)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8000367
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
2-(4-cyanophenoxy)-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115662181
5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614743

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (CID 115662739) is 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is XWHXBSJCIZVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-3-18-9-8-11(2)15-19(16,17)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3.
What are the key properties of 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 298.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115662739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).