3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide

C12H13FN2O2S — CID 55172697

IUPAC3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O2S/c1-12(2)6-11(12)15-18(16,17)9-3-4-10(13)8(5-9)7-14/h3-5,11,15H,6H2,1-2H3
InChIKeyXRCACMHWTFLJLW-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds3

About 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide

3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide (PubChem CID 55172697) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
PubChem CID55172697
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O2S/c1-12(2)6-11(12)15-18(16,17)9-3-4-10(13)8(5-9)7-14/h3-5,11,15H,6H2,1-2H3
InChIKeyXRCACMHWTFLJLW-UHFFFAOYSA-N
XLogP1.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(2,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 64910233
3-cyano-4-fluoro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 55172890
3-cyano-4-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960586
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842
3-cyano-N-(2-cyclopropyloxolan-3-yl)-4-fluorobenzenesulfonamide
CID 103864215
3-cyano-4-fluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723667
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-cyano-4-fluoro-N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)benzenesulfonamide
CID 71870926
4-amino-3-chloro-N-(2,2-dimethylcyclopropyl)benzenesulfonamide
CID 113288425
3-cyano-N-(2,3-difluorophenyl)-4-fluorobenzenesulfonamide
CID 63235820

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide (CID 55172697) is 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide is CC1(C)CC1NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide?
The InChIKey is XRCACMHWTFLJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-12(2)6-11(12)15-18(16,17)9-3-4-10(13)8(5-9)7-14/h3-5,11,15H,6H2,1-2H3.
What are the key properties of 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide?
3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide has a molecular weight of 268.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55172697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).