2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride

C23H26Cl2N2O5S — CID 139932122

IUPAC2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
SMILESC#CCN1CCC(CC(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(C)c3)cc2)CC1.Cl
InChIInChI=1S/C23H25ClN2O5S.ClH/c1-3-12-26-13-10-23(11-14-26,16-22(27)25-28)32(29,30)20-7-4-18(5-8-20)31-19-6-9-21(24)17(2)15-19;/h1,4-9,15,28H,10-14,16H2,2H3,(H,25,27);1H
InChIKeyFLKCAFLQVMFHDE-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.00
Rot. Bonds7

About 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride

2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride (PubChem CID 139932122) has the molecular formula C23H26Cl2N2O5S and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
PubChem CID139932122
Molecular FormulaC23H26Cl2N2O5S
Molecular Weight513.44 g/mol
Exact Mass512.09
IUPAC Name2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
SMILESC#CCN1CCC(CC(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(C)c3)cc2)CC1.Cl
InChIInChI=1S/C23H25ClN2O5S.ClH/c1-3-12-26-13-10-23(11-14-26,16-22(27)25-28)32(29,30)20-7-4-18(5-8-20)31-19-6-9-21(24)17(2)15-19;/h1,4-9,15,28H,10-14,16H2,2H3,(H,25,27);1H
InChIKeyFLKCAFLQVMFHDE-UHFFFAOYSA-N
XLogP4.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-fluoro-3-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932087
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrofluoride
CID 159973027
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
CID 46938516
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
CID 21224255
(2R)-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 10164671
4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
CID 161136041
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride?
The IUPAC name of 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride (CID 139932122) is 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride?
The canonical SMILES for 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride is C#CCN1CCC(CC(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(C)c3)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride?
The InChIKey is FLKCAFLQVMFHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S.ClH/c1-3-12-26-13-10-23(11-14-26,16-22(27)25-28)32(29,30)20-7-4-18(5-8-20)31-19-6-9-21(24)17(2)15-19;/h1,4-9,15,28H,10-14,16H2,2H3,(H,25,27);1H.
What are the key properties of 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride?
2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride has a molecular weight of 513.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride is sourced from PubChem (CID 139932122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).