N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide

C18H24F5N5O5S — CID 21068969

IUPACN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H24F5N5O5S/c19-17(20,18(21,22)23)2-1-13-11-25-14(12-24-13)27-5-7-28(8-6-27)34(31,32)16(15(29)26-30)3-9-33-10-4-16/h11-12,30H,1-10H2,(H,26,29)
InChIKeyIJHAGJSFQGSFKI-UHFFFAOYSA-N
MW517.48 g/mol
LogP1.11
Rot. Bonds7

About N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide (PubChem CID 21068969) has the molecular formula C18H24F5N5O5S and a molecular weight of 517.48 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
PubChem CID21068969
Molecular FormulaC18H24F5N5O5S
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H24F5N5O5S/c19-17(20,18(21,22)23)2-1-13-11-25-14(12-24-13)27-5-7-28(8-6-27)34(31,32)16(15(29)26-30)3-9-33-10-4-16/h11-12,30H,1-10H2,(H,26,29)
InChIKeyIJHAGJSFQGSFKI-UHFFFAOYSA-N
XLogP1.11
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 51.11
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide (CID 21068969) is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The InChIKey is IJHAGJSFQGSFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F5N5O5S/c19-17(20,18(21,22)23)2-1-13-11-25-14(12-24-13)27-5-7-28(8-6-27)34(31,32)16(15(29)26-30)3-9-33-10-4-16/h11-12,30H,1-10H2,(H,26,29).
What are the key properties of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 21068969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).