4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

C20H28FN3O6S — CID 21068900

IUPAC4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OC4CCC4)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H28FN3O6S/c21-17-14-15(4-5-18(17)30-16-2-1-3-16)23-8-10-24(11-9-23)31(27,28)20(19(25)22-26)6-12-29-13-7-20/h4-5,14,16,26H,1-3,6-13H2,(H,22,25)
InChIKeyPQUTUXLRJQUXCR-UHFFFAOYSA-N
MW457.52 g/mol
LogP1.26
Rot. Bonds6

About 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 21068900) has the molecular formula C20H28FN3O6S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID21068900
Molecular FormulaC20H28FN3O6S
Molecular Weight457.52 g/mol
Exact Mass457.17
IUPAC Name4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OC4CCC4)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H28FN3O6S/c21-17-14-15(4-5-18(17)30-16-2-1-3-16)23-8-10-24(11-9-23)31(27,28)20(19(25)22-26)6-12-29-13-7-20/h4-5,14,16,26H,1-3,6-13H2,(H,22,25)
InChIKeyPQUTUXLRJQUXCR-UHFFFAOYSA-N
XLogP1.26
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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
N-hydroxy-4-[4-(3-methyl-4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068925
4-[4-(3-fluoro-4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 162329905
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
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169423979
ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 143045285
4-[4-(3-fluoro-4-propoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;dihydrochloride
CID 162334316
N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;N-(oxan-2-yloxy)-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 158229691
4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 162313353
1-cyclopropyl-4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
CID 162321745

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 21068900) is 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OC4CCC4)c(F)c3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is PQUTUXLRJQUXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O6S/c21-17-14-15(4-5-18(17)30-16-2-1-3-16)23-8-10-24(11-9-23)31(27,28)20(19(25)22-26)6-12-29-13-7-20/h4-5,14,16,26H,1-3,6-13H2,(H,22,25).
What are the key properties of 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 457.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclobutyloxy-3-fluorophenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 21068900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).