2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile

C17H17FN2O2S — CID 51106901

IUPAC2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17FN2O2S/c18-16-8-4-9-17(15(16)12-19)20-10-5-11-23(21,22)13-14-6-2-1-3-7-14/h1-4,6-9,20H,5,10-11,13H2
InChIKeyQQDOLIMXRHNKLI-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.11
Rot. Bonds7

About 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile

2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile (PubChem CID 51106901) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
PubChem CID51106901
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17FN2O2S/c18-16-8-4-9-17(15(16)12-19)20-10-5-11-23(21,22)13-14-6-2-1-3-7-14/h1-4,6-9,20H,5,10-11,13H2
InChIKeyQQDOLIMXRHNKLI-UHFFFAOYSA-N
XLogP3.11
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile
CID 133392124
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
N-benzyl-3-(2-cyano-3-fluoroanilino)propanamide
CID 133279513
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
2-fluoro-6-[4-(pyridin-2-ylamino)butylamino]benzonitrile
CID 51134818
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 31539880
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile (CID 51106901) is 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile?
The InChIKey is QQDOLIMXRHNKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c18-16-8-4-9-17(15(16)12-19)20-10-5-11-23(21,22)13-14-6-2-1-3-7-14/h1-4,6-9,20H,5,10-11,13H2.
What are the key properties of 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile?
2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 51106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).