N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide

C11H13FN2O2S — CID 55169415

IUPACN-tert-butyl-3-cyano-4-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)14-17(15,16)9-4-5-10(12)8(6-9)7-13/h4-6,14H,1-3H3
InChIKeyNJCMKVQJMGRUTH-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.77
Rot. Bonds2

About N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide

N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide (PubChem CID 55169415) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-cyano-4-fluorobenzenesulfonamide
PubChem CID55169415
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-tert-butyl-3-cyano-4-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)14-17(15,16)9-4-5-10(12)8(6-9)7-13/h4-6,14H,1-3H3
InChIKeyNJCMKVQJMGRUTH-UHFFFAOYSA-N
XLogP1.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide (CID 55169415) is N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide?
The InChIKey is NJCMKVQJMGRUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-11(2,3)14-17(15,16)9-4-5-10(12)8(6-9)7-13/h4-6,14H,1-3H3.
What are the key properties of N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide?
N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55169415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).