4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride

C23H27ClN2O7S — CID 131723836

IUPAC4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)c(OC)c3)cc2)CC1.Cl
InChIInChI=1S/C23H26N2O7S.ClH/c1-4-13-25-14-11-23(12-15-25,22(26)24-27)33(28,29)19-8-5-17(6-9-19)32-18-7-10-20(30-2)21(16-18)31-3;/h1,5-10,16,27H,11-15H2,2-3H3,(H,24,26);1H
InChIKeyJJRNHYHFUHSTKZ-UHFFFAOYSA-N
MW511.00 g/mol
LogP2.66
Rot. Bonds8

About 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride

4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride (PubChem CID 131723836) has the molecular formula C23H27ClN2O7S and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
PubChem CID131723836
Molecular FormulaC23H27ClN2O7S
Molecular Weight511.00 g/mol
Exact Mass510.12
IUPAC Name4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)c(OC)c3)cc2)CC1.Cl
InChIInChI=1S/C23H26N2O7S.ClH/c1-4-13-25-14-11-23(12-15-25,22(26)24-27)33(28,29)19-8-5-17(6-9-19)32-18-7-10-20(30-2)21(16-18)31-3;/h1,5-10,16,27H,11-15H2,2-3H3,(H,24,26);1H
InChIKeyJJRNHYHFUHSTKZ-UHFFFAOYSA-N
XLogP2.66
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 52.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 169424009
2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932122
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
CID 46938516
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
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
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172742819

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride (CID 131723836) is 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride is C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)c(OC)c3)cc2)CC1.Cl.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is JJRNHYHFUHSTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S.ClH/c1-4-13-25-14-11-23(12-15-25,22(26)24-27)33(28,29)19-8-5-17(6-9-19)32-18-7-10-20(30-2)21(16-18)31-3;/h1,5-10,16,27H,11-15H2,2-3H3,(H,24,26);1H.
What are the key properties of 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride?
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 511.00 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 131723836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).