ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide

C22H34F3N3O6S — CID 143045285

IUPACethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESCC.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C20H28F3N3O6S.C2H6/c21-20(22,23)6-1-13-32-17-4-2-16(3-5-17)25-9-11-26(12-10-25)33(29,30)19(18(27)24-28)7-14-31-15-8-19;1-2/h2-5,28H,1,6-15H2,(H,24,27);1-2H3
InChIKeyPSBBPHXCUKDMLO-UHFFFAOYSA-N
MW525.59 g/mol
LogP2.94
Rot. Bonds8

About ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide

ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide (PubChem CID 143045285) has the molecular formula C22H34F3N3O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Nameethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
PubChem CID143045285
Molecular FormulaC22H34F3N3O6S
Molecular Weight525.59 g/mol
Exact Mass525.21
IUPAC Nameethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESCC.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C20H28F3N3O6S.C2H6/c21-20(22,23)6-1-13-32-17-4-2-16(3-5-17)25-9-11-26(12-10-25)33(29,30)19(18(27)24-28)7-14-31-15-8-19;1-2/h2-5,28H,1,6-15H2,(H,24,27);1-2H3
InChIKeyPSBBPHXCUKDMLO-UHFFFAOYSA-N
XLogP2.94
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.94
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': 'Aliphatic_long_chain', '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-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169423979
4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 162313353
4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169427121
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxamide;hydrochloride
CID 162337910
N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068751
N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162312650
N-hydroxy-1-[4-(4-propoxyphenyl)piperazin-1-yl]sulfonylcyclopentane-1-carboxamide
CID 21068563
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(4-methylphenyl)piperidine-4-carboxamide
CID 21068872
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068981
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
N-hydroxy-4-[4-[4-(4-methylphenyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068940
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide
CID 21068883

Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The IUPAC name of ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide (CID 143045285) is ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The canonical SMILES for ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide is CC.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CCOCC1.
What is the InChIKey of ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The InChIKey is PSBBPHXCUKDMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O6S.C2H6/c21-20(22,23)6-1-13-32-17-4-2-16(3-5-17)25-9-11-26(12-10-25)33(29,30)19(18(27)24-28)7-14-31-15-8-19;1-2/h2-5,28H,1,6-15H2,(H,24,27);1-2H3.
What are the key properties of ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 143045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).