[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride

C21H26Cl2N2O4S — CID 86755211

IUPAC[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O4S.ClH/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22;/h3-6,11-13,17,23H,7-10,14H2,1-2H3;1H/b23-16+;
InChIKeyUBRGEVNYPLOBIR-BVXBIMGVSA-N
MW473.42 g/mol
LogP4.93
Rot. Bonds6

About [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride

[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride (PubChem CID 86755211) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
PubChem CID86755211
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC Name[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O4S.ClH/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22;/h3-6,11-13,17,23H,7-10,14H2,1-2H3;1H/b23-16+;
InChIKeyUBRGEVNYPLOBIR-BVXBIMGVSA-N
XLogP4.93
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
2-chloro-N-[2-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
CID 18474291
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
acetic acid;[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-methylbenzenesulfonate
CID 173263746
3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
CID 10146164
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
CID 22722503
6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid
CID 70090791
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924

Frequently Asked Questions

What is the IUPAC name of [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The IUPAC name of [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride (CID 86755211) is [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride.
What is the SMILES notation for [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The canonical SMILES for [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride is Cl.[H]/N=C(\C)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1.
What is the InChIKey of [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride?
The InChIKey is UBRGEVNYPLOBIR-BVXBIMGVSA-N. The full InChI is InChI=1S/C21H25ClN2O4S.ClH/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22;/h3-6,11-13,17,23H,7-10,14H2,1-2H3;1H/b23-16+;.
What are the key properties of [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride?
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride has a molecular weight of 473.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride is sourced from PubChem (CID 86755211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).