N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide

C4H6F2N2O2S — CID 62651488

IUPACN-(2-cyanoethyl)-1,1-difluoromethanesulfonamide
SMILESN#CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2N2O2S/c5-4(6)11(9,10)8-3-1-2-7/h4,8H,1,3H2
InChIKeyVYMHXWCVPBJKSP-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.04
Rot. Bonds4

About N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide

N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide (PubChem CID 62651488) has the molecular formula C4H6F2N2O2S and a molecular weight of 184.17 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1,1-difluoromethanesulfonamide
PubChem CID62651488
Molecular FormulaC4H6F2N2O2S
Molecular Weight184.17 g/mol
Exact Mass184.01
IUPAC NameN-(2-cyanoethyl)-1,1-difluoromethanesulfonamide
SMILESN#CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2N2O2S/c5-4(6)11(9,10)8-3-1-2-7/h4,8H,1,3H2
InChIKeyVYMHXWCVPBJKSP-UHFFFAOYSA-N
XLogP0.04
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-1,1,1-trifluoromethanesulfonamide
CID 139950052
N-(3-aminopropyl)-1,1-difluoromethanesulfonamide
CID 28606997
N-(cyanomethyl)-1,1-difluoromethanesulfonamide
CID 60893958
N-(4-aminobutyl)-1,1-difluoromethanesulfonamide
CID 60893973
N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide
CID 61122840
N-(1-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 61124055
N-(1-cyanopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094801
N-(1-cyanobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62645649
N-(2-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 62651867
N-(3-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 62668501
1-cyano-N-(3,3,3-trifluoropropyl)methanesulfonamide
CID 63227151
N-(4-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 63297279

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide (CID 62651488) is N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide is N#CCCNS(=O)(=O)C(F)F.
What is the InChIKey of N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide?
The InChIKey is VYMHXWCVPBJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2N2O2S/c5-4(6)11(9,10)8-3-1-2-7/h4,8H,1,3H2.
What are the key properties of N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide?
N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide has a molecular weight of 184.17 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 62651488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).