tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

C49H55F10N5O11S2 — CID 158094538

IUPACtert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C25H28F5N3O6S.C24H27F5N2O5S/c26-24(27,25(28,29)30)9-8-18-15-32-20(16-31-18)17-4-6-19(7-5-17)40(35,36)23(10-13-37-14-11-23)22(34)33-39-21-3-1-2-12-38-21;1-21(2,3)36-20(32)22(10-12-35-13-11-22)37(33,34)18-6-4-16(5-7-18)19-15-30-17(14-31-19)8-9-23(25,26)24(27,28)29/h4-7,15-16,21H,1-3,8-14H2,(H,33,34);4-7,14-15H,8-13H2,1-3H3
InChIKeyFOMXGZFYUAALRB-UHFFFAOYSA-N
MW1144.12 g/mol
LogP9.11
Rot. Bonds16

About tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 158094538) has the molecular formula C49H55F10N5O11S2 and a molecular weight of 1144.12 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID158094538
Molecular FormulaC49H55F10N5O11S2
Molecular Weight1144.12 g/mol
Exact Mass1143.32
IUPAC Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C25H28F5N3O6S.C24H27F5N2O5S/c26-24(27,25(28,29)30)9-8-18-15-32-20(16-31-18)17-4-6-19(7-5-17)40(35,36)23(10-13-37-14-11-23)22(34)33-39-21-3-1-2-12-38-21;1-21(2,3)36-20(32)22(10-12-35-13-11-22)37(33,34)18-6-4-16(5-7-18)19-15-30-17(14-31-19)8-9-23(25,26)24(27,28)29/h4-7,15-16,21H,1-3,8-14H2,(H,33,34);4-7,14-15H,8-13H2,1-3H3
InChIKeyFOMXGZFYUAALRB-UHFFFAOYSA-N
XLogP9.11
TPSA212.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.12
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide with MolForge

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Related Compounds

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
4-({4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 11540461
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 11540462
N-hydroxy-4-({4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide Hydrochloride
CID 11613633
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 11613634
1-Benzyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid tert-butyl ester
CID 58623044
N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623051
N-(oxan-2-yloxy)-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623067
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623109
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623116
1-Cyclopropyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (CID 158094538) is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is FOMXGZFYUAALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O6S.C24H27F5N2O5S/c26-24(27,25(28,29)30)9-8-18-15-32-20(16-31-18)17-4-6-19(7-5-17)40(35,36)23(10-13-37-14-11-23)22(34)33-39-21-3-1-2-12-38-21;1-21(2,3)36-20(32)22(10-12-35-13-11-22)37(33,34)18-6-4-16(5-7-18)19-15-30-17(14-31-19)8-9-23(25,26)24(27,28)29/h4-7,15-16,21H,1-3,8-14H2,(H,33,34);4-7,14-15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?
tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 1144.12 g/mol, XLogP of 9.11, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxylate;N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 158094538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).