4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide

C21H21ClN2O5S — CID 22485255

IUPAC4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H21ClN2O5S/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17/h1,3-10,26H,11-15H2,(H,23,25)
InChIKeyAFLLETHUOHPICN-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.88
Rot. Bonds6

About 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide

4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 22485255) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID22485255
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H21ClN2O5S/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17/h1,3-10,26H,11-15H2,(H,23,25)
InChIKeyAFLLETHUOHPICN-UHFFFAOYSA-N
XLogP2.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.88
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

N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
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
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10938505
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide (CID 22485255) is 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is AFLLETHUOHPICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17/h1,3-10,26H,11-15H2,(H,23,25).
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide?
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 22485255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).