4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride

C19H21ClF3N3O3S — CID 86636709

IUPAC4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H20F3N3O3S.ClH/c20-19(21,22)15-3-1-2-14(12-15)13-28-24-17-8-10-25(11-9-17)29(26,27)18-6-4-16(23)5-7-18;/h1-7,12H,8-11,13,23H2;1H
InChIKeyMDWQMEMBACFIGU-UHFFFAOYSA-N
MW463.91 g/mol
LogP4.07
Rot. Bonds5

About 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride

4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride (PubChem CID 86636709) has the molecular formula C19H21ClF3N3O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride.

Molecular Properties

Compound Name4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride
PubChem CID86636709
Molecular FormulaC19H21ClF3N3O3S
Molecular Weight463.91 g/mol
Exact Mass463.09
IUPAC Name4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H20F3N3O3S.ClH/c20-19(21,22)15-3-1-2-14(12-15)13-28-24-17-8-10-25(11-9-17)29(26,27)18-6-4-16(23)5-7-18;/h1-7,12H,8-11,13,23H2;1H
InChIKeyMDWQMEMBACFIGU-UHFFFAOYSA-N
XLogP4.07
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride?
The IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride (CID 86636709) is 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride.
What is the SMILES notation for 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride?
The canonical SMILES for 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride is Cl.Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride?
The InChIKey is MDWQMEMBACFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S.ClH/c20-19(21,22)15-3-1-2-14(12-15)13-28-24-17-8-10-25(11-9-17)29(26,27)18-6-4-16(23)5-7-18;/h1-7,12H,8-11,13,23H2;1H.
What are the key properties of 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride?
4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline;hydrochloride is sourced from PubChem (CID 86636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).