N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

C24H28F3N3O6S — CID 58623067

IUPACN-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C24H28F3N3O6S/c25-24(26,27)9-8-18-15-29-20(16-28-18)17-4-6-19(7-5-17)37(32,33)23(10-13-34-14-11-23)22(31)30-36-21-3-1-2-12-35-21/h4-7,15-16,21H,1-3,8-14H2,(H,30,31)
InChIKeyMBPXZHVOQARKPM-UHFFFAOYSA-N
MW543.56 g/mol
LogP3.54
Rot. Bonds8

About N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623067) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID58623067
Molecular FormulaC24H28F3N3O6S
Molecular Weight543.56 g/mol
Exact Mass543.17
IUPAC NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C24H28F3N3O6S/c25-24(26,27)9-8-18-15-29-20(16-28-18)17-4-6-19(7-5-17)37(32,33)23(10-13-34-14-11-23)22(31)30-36-21-3-1-2-12-35-21/h4-7,15-16,21H,1-3,8-14H2,(H,30,31)
InChIKeyMBPXZHVOQARKPM-UHFFFAOYSA-N
XLogP3.54
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-(2-methoxyethoxy)-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
CID 9916298
N-hydroxy-4-(2-methoxyethoxy)-1-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
CID 10007588
N-hydroxy-4-[4-[5-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10007916
N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
CID 10075880
5-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]-N-(2,2,3,3,3-pentafluoropropyl)pyrazine-2-carboxamide
CID 10324941
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutoxy)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10368260
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10368990
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10370267
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390098
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10411874
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10412528
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414809

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (CID 58623067) is N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)F)cn3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is MBPXZHVOQARKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O6S/c25-24(26,27)9-8-18-15-29-20(16-28-18)17-4-6-19(7-5-17)37(32,33)23(10-13-34-14-11-23)22(31)30-36-21-3-1-2-12-35-21/h4-7,15-16,21H,1-3,8-14H2,(H,30,31).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).