N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide

C11H14FN3O2S — CID 43546043

IUPACN-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyOXGPAVKNOVVQHW-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.34
Rot. Bonds6

About N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 43546043) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
PubChem CID43546043
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC NameN-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyOXGPAVKNOVVQHW-UHFFFAOYSA-N
XLogP0.34
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
N-[2-[(2,3-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43658842
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide (CID 43546043) is N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cc(C#N)ccc1F.
What is the InChIKey of N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is OXGPAVKNOVVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14-15H,4-5,8H2,1H3.
What are the key properties of N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 271.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 43546043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).