3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide

C12H15FN2O2S2 — CID 115662785

IUPAC3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyRWOMVCXGEFSBAJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.12
Rot. Bonds6

About 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide

3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 115662785) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
PubChem CID115662785
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyRWOMVCXGEFSBAJ-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

3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
2-cyano-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 113318745
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide (CID 115662785) is 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is RWOMVCXGEFSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide 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-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 115662785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).