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

C20H21FN4O3S — CID 91191523

IUPAC2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCNc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1
InChIInChI=1S/C20H21FN4O3S/c1-23-17-3-5-19(6-4-17)29(26,27)25-10-8-18(9-11-25)24-28-14-15-2-7-20(21)16(12-15)13-22/h2-8,12,23-24H,9-11,14H2,1H3
InChIKeyLNJWBMNRAQRWLP-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.74
Rot. Bonds7

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

2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 91191523) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID91191523
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCNc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1
InChIInChI=1S/C20H21FN4O3S/c1-23-17-3-5-19(6-4-17)29(26,27)25-10-8-18(9-11-25)24-28-14-15-2-7-20(21)16(12-15)13-22/h2-8,12,23-24H,9-11,14H2,1H3
InChIKeyLNJWBMNRAQRWLP-UHFFFAOYSA-N
XLogP2.74
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclopropylamino)-5-((1-(4-fluorophenylsulfonyl)piperidin-4-ylideneaminooxy)methyl)benzonitrile
CID 57992726
N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine
CID 57992740
2-Fluoro-5-((1-(4-(methylamino)phenylsulfonyl)piperidin-4-ylideneaminooxy)methyl)benzonitrile
CID 57992764
5-((1-(4-Aminophenylsulfonyl)piperidin-4-ylideneaminooxy)methyl)-2-fluorobenzonitrile
CID 57992824
N-(4-(4-(3-Cyano-4-fluorobenzyloxyimino)piperidin-1-ylsulfonyl)phenyl)acetamide
CID 57993003
N-(4-(4-(3-cyano-4-fluorobenzyloxyimino)piperidin-1-ylsulfonyl)phenyl)-2,2,2-trifluoroacetamide
CID 86636718
N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride
CID 87660544
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide
CID 90708917
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90757065
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
CID 90871458

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 91191523) is 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is CNc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1.
What is the InChIKey of 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is LNJWBMNRAQRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-23-17-3-5-19(6-4-17)29(26,27)25-10-8-18(9-11-25)24-28-14-15-2-7-20(21)16(12-15)13-22/h2-8,12,23-24H,9-11,14H2,1H3.
What are the key properties of 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 416.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[4-(methylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 91191523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).