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

C23H32F5N5O6S — CID 21068968

IUPACN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C23H32F5N5O6S/c24-22(25,23(26,27)28)5-4-17-15-30-18(16-29-17)32-8-10-33(11-9-32)40(35,36)21(6-13-37-14-7-21)20(34)31-39-19-3-1-2-12-38-19/h15-16,19H,1-14H2,(H,31,34)
InChIKeyPWKFJZSWZXXJAS-UHFFFAOYSA-N
MW601.60 g/mol
LogP2.18
Rot. Bonds9

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

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide (PubChem CID 21068968) has the molecular formula C23H32F5N5O6S and a molecular weight of 601.60 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
PubChem CID21068968
Molecular FormulaC23H32F5N5O6S
Molecular Weight601.60 g/mol
Exact Mass601.20
IUPAC NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C23H32F5N5O6S/c24-22(25,23(26,27)28)5-4-17-15-30-18(16-29-17)32-8-10-33(11-9-32)40(35,36)21(6-13-37-14-7-21)20(34)31-39-19-3-1-2-12-38-19/h15-16,19H,1-14H2,(H,31,34)
InChIKeyPWKFJZSWZXXJAS-UHFFFAOYSA-N
XLogP2.18
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide (CID 21068968) is N-(oxan-2-yloxy)-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-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
The InChIKey is PWKFJZSWZXXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F5N5O6S/c24-22(25,23(26,27)28)5-4-17-15-30-18(16-29-17)32-8-10-33(11-9-32)40(35,36)21(6-13-37-14-7-21)20(34)31-39-19-3-1-2-12-38-19/h15-16,19H,1-14H2,(H,31,34).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide has a molecular weight of 601.60 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 21068968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).