3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H15FN2O2S2 — CID 136571325

IUPAC3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2O2S2/c1-9(6-7-18-2)15-19(16,17)11-5-3-4-10(8-14)12(11)13/h3-5,9,15H,6-7H2,1-2H3
InChIKeyQSWMZAGDEACGCB-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.12
Rot. Bonds6

About 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 136571325) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID136571325
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2O2S2/c1-9(6-7-18-2)15-19(16,17)11-5-3-4-10(8-14)12(11)13/h3-5,9,15H,6-7H2,1-2H3
InChIKeyQSWMZAGDEACGCB-UHFFFAOYSA-N
XLogP2.12
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 106546133
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
2-chloro-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 115641407
2-(methylamino)-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 113478168
2-cyano-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 113318745
2-cyano-N-pent-4-en-2-ylbenzenesulfonamide
CID 113317113
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
5-(aminomethyl)-2-ethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080192
2-cyano-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113320190
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
2-cyano-3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)benzenesulfonamide
CID 71911254

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 136571325) is 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CSCCC(C)NS(=O)(=O)c1cccc(C#N)c1F.
What is the InChIKey of 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is QSWMZAGDEACGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c1-9(6-7-18-2)15-19(16,17)11-5-3-4-10(8-14)12(11)13/h3-5,9,15H,6-7H2,1-2H3.
What are the key properties of 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoro-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 136571325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).