2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile

C15H19FN2O3S — CID 133405829

IUPAC2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
SMILESCS(=O)(=O)CC1(CNc2cccc(F)c2C#N)CCOCC1
InChIInChI=1S/C15H19FN2O3S/c1-22(19,20)11-15(5-7-21-8-6-15)10-18-14-4-2-3-13(16)12(14)9-17/h2-4,18H,5-8,10-11H2,1H3
InChIKeyINGQUBRZHPPLRN-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.95
Rot. Bonds5

About 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile

2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile (PubChem CID 133405829) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
PubChem CID133405829
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
SMILESCS(=O)(=O)CC1(CNc2cccc(F)c2C#N)CCOCC1
InChIInChI=1S/C15H19FN2O3S/c1-22(19,20)11-15(5-7-21-8-6-15)10-18-14-4-2-3-13(16)12(14)9-17/h2-4,18H,5-8,10-11H2,1H3
InChIKeyINGQUBRZHPPLRN-UHFFFAOYSA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-6-fluorobenzonitrile
CID 133491706
2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107269115
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190
2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
CID 86769475
2-cyano-3-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]benzenesulfonamide
CID 86804860
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
N-methyl-1-[4-(methylsulfonylmethyl)oxan-4-yl]methanamine
CID 139514127
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 65004413
4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
CID 81134791

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile (CID 133405829) is 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile is CS(=O)(=O)CC1(CNc2cccc(F)c2C#N)CCOCC1.
What is the InChIKey of 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile?
The InChIKey is INGQUBRZHPPLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-22(19,20)11-15(5-7-21-8-6-15)10-18-14-4-2-3-13(16)12(14)9-17/h2-4,18H,5-8,10-11H2,1H3.
What are the key properties of 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile?
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile has a molecular weight of 326.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 133405829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).