3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C21H22FN3O4S — CID 90842423

IUPAC3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OCCF)cc3)CC2)c1
InChIInChI=1S/C21H22FN3O4S/c22-10-13-28-20-4-6-21(7-5-20)30(26,27)25-11-8-19(9-12-25)24-29-16-18-3-1-2-17(14-18)15-23/h1-8,14,24H,9-13,16H2
InChIKeySUPLVVHYEFUYPD-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.91
Rot. Bonds9

About 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90842423) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90842423
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OCCF)cc3)CC2)c1
InChIInChI=1S/C21H22FN3O4S/c22-10-13-28-20-4-6-21(7-5-20)30(26,27)25-11-8-19(9-12-25)24-29-16-18-3-1-2-17(14-18)15-23/h1-8,14,24H,9-13,16H2
InChIKeySUPLVVHYEFUYPD-UHFFFAOYSA-N
XLogP2.91
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[1-[4-(2-Fluoroethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992839
3-[Aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile
CID 69025270
1-[4-(cyclopropylmethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90691905
1-(4-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90703266
3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile
CID 90784697
2-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90859915
1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90930725
1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90942387
1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90949589
3-[Cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile
CID 91020911
3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91037665
4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91065465

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90842423) is 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OCCF)cc3)CC2)c1.
What is the InChIKey of 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is SUPLVVHYEFUYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-10-13-28-20-4-6-21(7-5-20)30(26,27)25-11-8-19(9-12-25)24-29-16-18-3-1-2-17(14-18)15-23/h1-8,14,24H,9-13,16H2.
What are the key properties of 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 431.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90842423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).