N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide

C8H11F3N2O2S — CID 162534763

IUPACN-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide
SMILESC=CCCCN(CC#N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2S/c1-2-3-4-6-13(7-5-12)16(14,15)8(9,10)11/h2H,1,3-4,6-7H2
InChIKeyMTDAJOJWNIGGKW-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.63
Rot. Bonds6

About N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide

N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide (PubChem CID 162534763) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide
PubChem CID162534763
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC NameN-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide
SMILESC=CCCCN(CC#N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2S/c1-2-3-4-6-13(7-5-12)16(14,15)8(9,10)11/h2H,1,3-4,6-7H2
InChIKeyMTDAJOJWNIGGKW-UHFFFAOYSA-N
XLogP1.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide
CID 162537324
N,N-bis(pent-4-enyl)methanesulfonamide
CID 155624324
N-[2-[2-[bis(trifluoromethylsulfonyl)amino]ethyl-(trifluoromethylsulfonyl)amino]ethyl]-N-[2-[2-[2-[bis(trifluoromethylsulfonyl)amino]ethyl-(trifluoromethylsulfonyl)amino]ethyl-(trifluoromethylsulfonyl)amino]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 102532757
N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 57155893
N-methyl-N-pent-4-enylmethanesulfonamide
CID 115640453
1,1,2,2,3,3,4,4-octafluoro-N,N,N',N'-tetrakis(prop-2-enyl)butane-1,4-disulfonamide
CID 154637641
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
N-(cyanomethyl)-N-propylsulfamoyl fluoride
CID 150564353
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
(2R)-2-hydroxyhept-6-enenitrile
CID 10654227
tetradeca-4,13-dienenitrile
CID 76548823
oct-7-enenitrile
CID 10909562

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide (CID 162534763) is N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide is C=CCCCN(CC#N)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide?
The InChIKey is MTDAJOJWNIGGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c1-2-3-4-6-13(7-5-12)16(14,15)8(9,10)11/h2H,1,3-4,6-7H2.
What are the key properties of N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide?
N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide has a molecular weight of 256.25 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1,1,1-trifluoro-N-pent-4-enylmethanesulfonamide is sourced from PubChem (CID 162534763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).