3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C19H17F2N3O3S — CID 90735741

IUPAC3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C19H17F2N3O3S/c20-16-9-17(21)11-19(10-16)28(25,26)24-6-4-18(5-7-24)23-27-13-15-3-1-2-14(8-15)12-22/h1-4,8-11,23H,5-7,13H2
InChIKeyRAELMRSQMLGXPG-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.84
Rot. Bonds6

About 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90735741) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90735741
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C19H17F2N3O3S/c20-16-9-17(21)11-19(10-16)28(25,26)24-6-4-18(5-7-24)23-27-13-15-3-1-2-14(8-15)12-22/h1-4,8-11,23H,5-7,13H2
InChIKeyRAELMRSQMLGXPG-UHFFFAOYSA-N
XLogP2.84
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[1-(3,4-Difluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992574
3-[[[1-(3,5-Difluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992608
3-[[[1-(2,4-Difluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992767
3-[[[1-(4-Fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992992
3-[[[1-(2,5-Difluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57993069
2-Fluoro-5-((1-(4-fluorophenylsulfonyl)piperidin-4-ylideneaminooxy)methyl)benzonitrile
CID 86636717
3-[[[1-(3,4-Difluorophenyl)sulfonyl-4-methylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 88266429
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90879984

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90735741) is 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cccc(CONC2=CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)c1.
What is the InChIKey of 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is RAELMRSQMLGXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c20-16-9-17(21)11-19(10-16)28(25,26)24-6-4-18(5-7-24)23-27-13-15-3-1-2-14(8-15)12-22/h1-4,8-11,23H,5-7,13H2.
What are the key properties of 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 405.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90735741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).