N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

C20H21ClF5N3O5S — CID 11613633

IUPACN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C20H20F5N3O5S.ClH/c21-19(22,20(23,24)25)6-5-14-11-27-16(12-26-14)13-1-3-15(4-2-13)34(31,32)18(17(29)28-30)7-9-33-10-8-18;/h1-4,11-12,30H,5-10H2,(H,28,29);1H
InChIKeyJJKSOVJEHXDQRQ-UHFFFAOYSA-N
MW545.91 g/mol
LogP3.52
Rot. Bonds7

About N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 11613633) has the molecular formula C20H21ClF5N3O5S and a molecular weight of 545.91 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID11613633
Molecular FormulaC20H21ClF5N3O5S
Molecular Weight545.91 g/mol
Exact Mass545.08
IUPAC NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C20H20F5N3O5S.ClH/c21-19(22,20(23,24)25)6-5-14-11-27-16(12-26-14)13-1-3-15(4-2-13)34(31,32)18(17(29)28-30)7-9-33-10-8-18;/h1-4,11-12,30H,5-10H2,(H,28,29);1H
InChIKeyJJKSOVJEHXDQRQ-UHFFFAOYSA-N
XLogP3.52
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.91
LogP ≤ 53.52
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'}, {'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]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (CID 11613633) is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)c2ccc(-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]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is JJKSOVJEHXDQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O5S.ClH/c21-19(22,20(23,24)25)6-5-14-11-27-16(12-26-14)13-1-3-15(4-2-13)34(31,32)18(17(29)28-30)7-9-33-10-8-18;/h1-4,11-12,30H,5-10H2,(H,28,29);1H.
What are the key properties of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 545.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 11613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).