acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate

C23H31N3O6S — CID 173263746

IUPACacetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate
SMILESCC(=O)O.Cc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H27N3O4S.C2H4O2/c1-16-4-3-5-21(12-16)29(25,26)28-20-11-17(2)10-19(13-20)27-14-18-6-8-24(9-7-18)15-23-22;1-2(3)4/h3-5,10-13,15,18H,6-9,14,22H2,1-2H3;1H3,(H,3,4)
InChIKeyYRZVXAACSIWKNF-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.15
Rot. Bonds7

About acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate

acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate (PubChem CID 173263746) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Nameacetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate
PubChem CID173263746
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameacetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate
SMILESCC(=O)O.Cc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H27N3O4S.C2H4O2/c1-16-4-3-5-21(12-16)29(25,26)28-20-11-17(2)10-19(13-20)27-14-18-6-8-24(9-7-18)15-23-22;1-2(3)4/h3-5,10-13,15,18H,6-9,14,22H2,1-2H3;1H3,(H,3,4)
InChIKeyYRZVXAACSIWKNF-UHFFFAOYSA-N
XLogP3.15
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 158056251
acetic acid;[4-[[3-[(2-chlorophenyl)methoxy]phenoxy]methyl]piperidin-1-yl]methylidenehydrazine
CID 70094763
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 86755211
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
CID 10146164
[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
CID 57119563
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
2-[2-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110638923
4-[(3-methylphenoxy)methyl]-N-propylpiperidine-1-carboxamide
CID 110638938

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate?
The IUPAC name of acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate (CID 173263746) is acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate?
The canonical SMILES for acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate is CC(=O)O.Cc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate?
The InChIKey is YRZVXAACSIWKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.C2H4O2/c1-16-4-3-5-21(12-16)29(25,26)28-20-11-17(2)10-19(13-20)27-14-18-6-8-24(9-7-18)15-23-22;1-2(3)4/h3-5,10-13,15,18H,6-9,14,22H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate?
acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate has a molecular weight of 477.58 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 173263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).