N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide

C4H6F2N2O2S — CID 61122840

IUPACN-(1-cyanoethyl)-1,1-difluoromethanesulfonamide
SMILESCC(C#N)NS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2N2O2S/c1-3(2-7)8-11(9,10)4(5)6/h3-4,8H,1H3
InChIKeyMXZRHJGAYINDHP-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.04
Rot. Bonds3

About N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide

N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide (PubChem CID 61122840) has the molecular formula C4H6F2N2O2S and a molecular weight of 184.17 g/mol. Its IUPAC name is N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-1,1-difluoromethanesulfonamide
PubChem CID61122840
Molecular FormulaC4H6F2N2O2S
Molecular Weight184.17 g/mol
Exact Mass184.01
IUPAC NameN-(1-cyanoethyl)-1,1-difluoromethanesulfonamide
SMILESCC(C#N)NS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2N2O2S/c1-3(2-7)8-11(9,10)4(5)6/h3-4,8H,1H3
InChIKeyMXZRHJGAYINDHP-UHFFFAOYSA-N
XLogP0.04
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
CID 138973901
1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 64295572
N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide
CID 139950052
N-[(1S)-1-cyano-2,2-difluoroethyl]-2-methylpropane-2-sulfonamide
CID 174234358
N-(1-aminobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 61122982
N-(1-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 61123071
N-(1-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 61124055
N-(1-aminopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 61124154
N-(4-aminobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094398
N-(1-cyanopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094801
N-(1-cyanobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62645649
N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide
CID 62651488

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide (CID 61122840) is N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide is CC(C#N)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide?
The InChIKey is MXZRHJGAYINDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2N2O2S/c1-3(2-7)8-11(9,10)4(5)6/h3-4,8H,1H3.
What are the key properties of N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide?
N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide has a molecular weight of 184.17 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 61122840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).