N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide

C11H14FN3O2S — CID 107880066

IUPACN-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-9-2-3-11(12)10(6-9)7-13/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyNNYJNAFTNLWKKM-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.34
Rot. Bonds6

About N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 107880066) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
PubChem CID107880066
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC NameN-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-9-2-3-11(12)10(6-9)7-13/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyNNYJNAFTNLWKKM-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

N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide (CID 107880066) is N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is NNYJNAFTNLWKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-18(16,17)15-5-4-14-8-9-2-3-11(12)10(6-9)7-13/h2-3,6,14-15H,4-5,8H2,1H3.
What are the key properties of N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(3-cyano-4-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-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 107880066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).