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

C14H20N2O2S2 — CID 115672028

IUPAC4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-19-11-9-12(2)16-20(17,18)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,3,8-9,11H2,1-2H3
InChIKeyWMSXRSQTGTWYID-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.56
Rot. Bonds8

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

4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115672028) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115672028
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-19-11-9-12(2)16-20(17,18)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,3,8-9,11H2,1-2H3
InChIKeyWMSXRSQTGTWYID-UHFFFAOYSA-N
XLogP2.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.56
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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Related Compounds

4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 9260879
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (CID 115672028) is 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is WMSXRSQTGTWYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-19-11-9-12(2)16-20(17,18)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,3,8-9,11H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 312.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115672028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).