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

C19H19FN4O3S — CID 90764218

IUPAC5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(N)cc3)CC2)ccc1F
InChIInChI=1S/C19H19FN4O3S/c20-19-6-1-14(11-15(19)12-21)13-27-23-17-7-9-24(10-8-17)28(25,26)18-4-2-16(22)3-5-18/h1-7,11,23H,8-10,13,22H2
InChIKeyVFPVDNVUCDJZHN-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.28
Rot. Bonds6

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

5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (PubChem CID 90764218) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
PubChem CID90764218
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(N)cc3)CC2)ccc1F
InChIInChI=1S/C19H19FN4O3S/c20-19-6-1-14(11-15(19)12-21)13-27-23-17-7-9-24(10-8-17)28(25,26)18-4-2-16(22)3-5-18/h1-7,11,23H,8-10,13,22H2
InChIKeyVFPVDNVUCDJZHN-UHFFFAOYSA-N
XLogP2.28
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57993064
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime hydrochloride
CID 86636709
N-(4-(4-(3-cyano-4-fluorobenzyloxyimino)piperidin-1-ylsulfonyl)phenyl)-2,2,2-trifluoroacetamide
CID 86636718
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
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
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90757065
1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90848075

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (CID 90764218) is 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(N)cc3)CC2)ccc1F.
What is the InChIKey of 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The InChIKey is VFPVDNVUCDJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c20-19-6-1-14(11-15(19)12-21)13-27-23-17-7-9-24(10-8-17)28(25,26)18-4-2-16(22)3-5-18/h1-7,11,23H,8-10,13,22H2.
What are the key properties of 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 402.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 90764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).