N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride

C22H26ClF3N2O6S2 — CID 172742819

IUPACN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C22H25F3N2O6S2.ClH/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-4-17(5-9-19)33-16-2-6-18(7-3-16)34-22(23,24)25;/h2-9,29H,10-15H2,1H3,(H,26,28);1H
InChIKeyJIBYGFVJRDCUOS-UHFFFAOYSA-N
MW571.04 g/mol
LogP4.27
Rot. Bonds9

About N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride

N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride (PubChem CID 172742819) has the molecular formula C22H26ClF3N2O6S2 and a molecular weight of 571.04 g/mol. Its IUPAC name is N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
PubChem CID172742819
Molecular FormulaC22H26ClF3N2O6S2
Molecular Weight571.04 g/mol
Exact Mass570.09
IUPAC NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C22H25F3N2O6S2.ClH/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-4-17(5-9-19)33-16-2-6-18(7-3-16)34-22(23,24)25;/h2-9,29H,10-15H2,1H3,(H,26,28);1H
InChIKeyJIBYGFVJRDCUOS-UHFFFAOYSA-N
XLogP4.27
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.04
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 158009034
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 169424009
N-hydroxy-1-(2-methoxyethyl)-4-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 142247511
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[5-(2-methoxyphenyl)tetrazol-2-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 169425374
N-hydroxy-1-(2-methoxyethyl)-4-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
CID 162334808
N-hydroxy-1-propan-2-yl-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172866930
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46938910

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride (CID 172742819) is N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1.Cl.
What is the InChIKey of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is JIBYGFVJRDCUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S2.ClH/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-4-17(5-9-19)33-16-2-6-18(7-3-16)34-22(23,24)25;/h2-9,29H,10-15H2,1H3,(H,26,28);1H.
What are the key properties of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 571.04 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 172742819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).