[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate

C20H23Cl2N3O4S — CID 158056251

IUPAC[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14-9-16(28-12-15-5-7-25(8-6-15)13-24-23)11-17(10-14)29-30(26,27)19-4-2-3-18(21)20(19)22/h2-4,9-11,13,15H,5-8,12,23H2,1H3
InChIKeyPJNXQRUBBDXIJV-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.06
Rot. Bonds7

About [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate

[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 158056251) has the molecular formula C20H23Cl2N3O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
PubChem CID158056251
Molecular FormulaC20H23Cl2N3O4S
Molecular Weight472.39 g/mol
Exact Mass471.08
IUPAC Name[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14-9-16(28-12-15-5-7-25(8-6-15)13-24-23)11-17(10-14)29-30(26,27)19-4-2-3-18(21)20(19)22/h2-4,9-11,13,15H,5-8,12,23H2,1H3
InChIKeyPJNXQRUBBDXIJV-UHFFFAOYSA-N
XLogP4.06
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate (CID 158056251) is [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate is Cc1cc(OCC2CCN(C=NN)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1.
What is the InChIKey of [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is PJNXQRUBBDXIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-14-9-16(28-12-15-5-7-25(8-6-15)13-24-23)11-17(10-14)29-30(26,27)19-4-2-3-18(21)20(19)22/h2-4,9-11,13,15H,5-8,12,23H2,1H3.
What are the key properties of [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 472.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 158056251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).