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

C13H18N2O2S2 — CID 115662747

IUPAC3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S2/c1-3-18-8-7-11(2)15-19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyRVIRKIVGAYTEPK-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.37
Rot. Bonds7

About 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide

3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115662747) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115662747
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S2/c1-3-18-8-7-11(2)15-19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyRVIRKIVGAYTEPK-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'}

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Related Compounds

4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (CID 115662747) is 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is RVIRKIVGAYTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-3-18-8-7-11(2)15-19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,3,7-8H2,1-2H3.
What are the key properties of 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
3-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 3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).