N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H12F4N2O2S — CID 86819724

IUPACN-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N(CCC#N)CC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c1-9-10(13)4-2-5-11(9)21(19,20)18(7-3-6-17)8-12(14,15)16/h2,4-5H,3,7-8H2,1H3
InChIKeyISXCMFPKXQZCSQ-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.60
Rot. Bonds5

About N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 86819724) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID86819724
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC NameN-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N(CCC#N)CC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c1-9-10(13)4-2-5-11(9)21(19,20)18(7-3-6-17)8-12(14,15)16/h2,4-5H,3,7-8H2,1H3
InChIKeyISXCMFPKXQZCSQ-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 86819724) is N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)N(CCC#N)CC(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is ISXCMFPKXQZCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c1-9-10(13)4-2-5-11(9)21(19,20)18(7-3-6-17)8-12(14,15)16/h2,4-5H,3,7-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 324.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 86819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).