N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide

C12H15F2N3O2S — CID 107165844

IUPACN-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-20(18,19)17-4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16-17H,2-4,8H2,1H3
InChIKeyJWDYONMTADXCNE-UHFFFAOYSA-N
MW303.33 g/mol
LogP0.87
Rot. Bonds7

About N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide

N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide (PubChem CID 107165844) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
PubChem CID107165844
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC NameN-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-20(18,19)17-4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16-17H,2-4,8H2,1H3
InChIKeyJWDYONMTADXCNE-UHFFFAOYSA-N
XLogP0.87
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 50.87
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

3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
N-[3-[(2-chloro-6-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611732
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
N-[2-[(2,6-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731619

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide (CID 107165844) is N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is JWDYONMTADXCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-20(18,19)17-4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16-17H,2-4,8H2,1H3.
What are the key properties of N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 303.33 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 107165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).