2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile

C17H22FN3O3S — CID 133311635

IUPAC2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H22FN3O3S/c18-16-2-1-3-17(15(16)12-19)20-13-4-8-21(9-5-13)25(22,23)14-6-10-24-11-7-14/h1-3,13-14,20H,4-11H2
InChIKeyDJVGVTNXVZSDKU-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.08
Rot. Bonds4

About 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile

2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 133311635) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile
PubChem CID133311635
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H22FN3O3S/c18-16-2-1-3-17(15(16)12-19)20-13-4-8-21(9-5-13)25(22,23)14-6-10-24-11-7-14/h1-3,13-14,20H,4-11H2
InChIKeyDJVGVTNXVZSDKU-UHFFFAOYSA-N
XLogP2.08
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile (CID 133311635) is 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile is N#Cc1c(F)cccc1NC1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is DJVGVTNXVZSDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c18-16-2-1-3-17(15(16)12-19)20-13-4-8-21(9-5-13)25(22,23)14-6-10-24-11-7-14/h1-3,13-14,20H,4-11H2.
What are the key properties of 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile?
2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 133311635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).