2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one

C21H24N2O4S — CID 86971236

IUPAC2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H24N2O4S/c1-16(28-20-11-9-18(10-12-20)23(25)26)21(24)22-13-5-6-17(14-22)15-27-19-7-3-2-4-8-19/h2-4,7-12,16-17H,5-6,13-15H2,1H3
InChIKeyXNAUJLCNCRDBLO-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.39
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one

2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 86971236) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID86971236
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H24N2O4S/c1-16(28-20-11-9-18(10-12-20)23(25)26)21(24)22-13-5-6-17(14-22)15-27-19-7-3-2-4-8-19/h2-4,7-12,16-17H,5-6,13-15H2,1H3
InChIKeyXNAUJLCNCRDBLO-UHFFFAOYSA-N
XLogP4.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971344
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one (CID 86971236) is 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is XNAUJLCNCRDBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16(28-20-11-9-18(10-12-20)23(25)26)21(24)22-13-5-6-17(14-22)15-27-19-7-3-2-4-8-19/h2-4,7-12,16-17H,5-6,13-15H2,1H3.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 400.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).