4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C20H25ClFN3O5S2 — CID 162329905

IUPAC4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H24FN3O5S2.ClH/c21-17-14-15(3-4-16(17)18-2-1-13-30-18)23-7-9-24(10-8-23)31(27,28)20(19(25)22-26)5-11-29-12-6-20;/h1-4,13-14,26H,5-12H2,(H,22,25);1H
InChIKeyLANAFGOFXZYUHC-UHFFFAOYSA-N
MW506.02 g/mol
LogP2.48
Rot. Bonds5

About 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 162329905) has the molecular formula C20H25ClFN3O5S2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
PubChem CID162329905
Molecular FormulaC20H25ClFN3O5S2
Molecular Weight506.02 g/mol
Exact Mass505.09
IUPAC Name4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H24FN3O5S2.ClH/c21-17-14-15(3-4-16(17)18-2-1-13-30-18)23-7-9-24(10-8-23)31(27,28)20(19(25)22-26)5-11-29-12-6-20;/h1-4,13-14,26H,5-12H2,(H,22,25);1H
InChIKeyLANAFGOFXZYUHC-UHFFFAOYSA-N
XLogP2.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[4-(3-fluoro-4-phenylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 21068741
4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 21068900
4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169427121
N-hydroxy-4-[4-[4-(4-methylphenyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068940
N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162312650
N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide
CID 10139806
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169423979
N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068751
N-hydroxy-4-[4-[5-(2-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162310829
ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 143045285
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 162326307
4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 162313353

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 162329905) is 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)c(F)c3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The InChIKey is LANAFGOFXZYUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S2.ClH/c21-17-14-15(3-4-16(17)18-2-1-13-30-18)23-7-9-24(10-8-23)31(27,28)20(19(25)22-26)5-11-29-12-6-20;/h1-4,13-14,26H,5-12H2,(H,22,25);1H.
What are the key properties of 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 506.02 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 162329905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).