2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride

C21H25ClF3N3O4S — CID 87661235

IUPAC2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1NCCO)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O4S.ClH/c22-21(23,24)17-5-3-4-16(14-17)15-31-26-18-8-11-27(12-9-18)32(29,30)20-7-2-1-6-19(20)25-10-13-28;/h1-7,14,25,28H,8-13,15H2;1H
InChIKeyHCDVUTGYCKXEHQ-UHFFFAOYSA-N
MW507.96 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride

2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride (PubChem CID 87661235) has the molecular formula C21H25ClF3N3O4S and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride
PubChem CID87661235
Molecular FormulaC21H25ClF3N3O4S
Molecular Weight507.96 g/mol
Exact Mass507.12
IUPAC Name2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1NCCO)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O4S.ClH/c22-21(23,24)17-5-3-4-16(14-17)15-31-26-18-8-11-27(12-9-18)32(29,30)20-7-2-1-6-19(20)25-10-13-28;/h1-7,14,25,28H,8-13,15H2;1H
InChIKeyHCDVUTGYCKXEHQ-UHFFFAOYSA-N
XLogP3.89
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride?
The IUPAC name of 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride (CID 87661235) is 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride.
What is the SMILES notation for 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride?
The canonical SMILES for 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride is Cl.O=S(=O)(c1ccccc1NCCO)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride?
The InChIKey is HCDVUTGYCKXEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S.ClH/c22-21(23,24)17-5-3-4-16(14-17)15-31-26-18-8-11-27(12-9-18)32(29,30)20-7-2-1-6-19(20)25-10-13-28;/h1-7,14,25,28H,8-13,15H2;1H.
What are the key properties of 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride?
2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride has a molecular weight of 507.96 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethanol;hydrochloride is sourced from PubChem (CID 87661235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).