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

C21H21N3O4S — CID 90919280

IUPAC3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16(25)19-5-7-21(8-6-19)29(26,27)24-11-9-20(10-12-24)23-28-15-18-4-2-3-17(13-18)14-22/h2-9,13,23H,10-12,15H2,1H3
InChIKeyCDTIDMVDQNPAJS-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.76
Rot. Bonds7

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

3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90919280) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90919280
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-16(25)19-5-7-21(8-6-19)29(26,27)24-11-9-20(10-12-24)23-28-15-18-4-2-3-17(13-18)14-22/h2-9,13,23H,10-12,15H2,1H3
InChIKeyCDTIDMVDQNPAJS-UHFFFAOYSA-N
XLogP2.76
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.76
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

1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 90722374
3-[[[1-(4-Acetylphenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992967
3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90855815
1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 91144001
3-[[[1-(4-Acetylphenyl)sulfonylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 143610215
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-phenylmethoxybutanamide
CID 18290578

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90919280) is 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is CC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is CDTIDMVDQNPAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-16(25)19-5-7-21(8-6-19)29(26,27)24-11-9-20(10-12-24)23-28-15-18-4-2-3-17(13-18)14-22/h2-9,13,23H,10-12,15H2,1H3.
What are the key properties of 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90919280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).