N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide

C7H12F2N2O2S — CID 174234358

IUPACN-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@H](C#N)C(F)F
InChIInChI=1S/C7H12F2N2O2S/c1-7(2,3)14(12,13)11-5(4-10)6(8)9/h5-6,11H,1-3H3/t5-/m0/s1
InChIKeyJLKOKBLYJNOJMD-YFKPBYRVSA-N
MW226.25 g/mol
LogP0.86
Rot. Bonds3

About N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide

N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide (PubChem CID 174234358) has the molecular formula C7H12F2N2O2S and a molecular weight of 226.25 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide
PubChem CID174234358
Molecular FormulaC7H12F2N2O2S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC NameN-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@H](C#N)C(F)F
InChIInChI=1S/C7H12F2N2O2S/c1-7(2,3)14(12,13)11-5(4-10)6(8)9/h5-6,11H,1-3H3/t5-/m0/s1
InChIKeyJLKOKBLYJNOJMD-YFKPBYRVSA-N
XLogP0.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide (CID 174234358) is N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N[C@@H](C#N)C(F)F.
What is the InChIKey of N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide?
The InChIKey is JLKOKBLYJNOJMD-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F2N2O2S/c1-7(2,3)14(12,13)11-5(4-10)6(8)9/h5-6,11H,1-3H3/t5-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide?
N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 226.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 174234358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).