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

C41H55F10N9O11S2 — CID 159348848

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

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 159348848) has the molecular formula C41H55F10N9O11S2 and a molecular weight of 1104.06 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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

• Compound Name: N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
• PubChem CID: 159348848
• Molecular Formula: C41H55F10N9O11S2
• Molecular Weight: 1104.06 g/mol
• Exact Mass: 1103.33
• IUPAC Name: N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
• SMILES: O=C(NOC1CCCCO1)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.O=C(O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
• InChI: InChI=1S/C23H32F5N5O6S.C18H23F5N4O5S/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;19-17(20,18(21,22)23)2-1-13-11-25-14(12-24-13)26-5-7-27(8-6-26)33(30,31)16(15(28)29)3-9-32-10-4-16/h15-16,19H,1-14H2,(H,31,34);11-12H,1-10H2,(H,28,29)
• InChIKey: LHBMJHXJWDUICY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 236.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid?

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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid (CID 159348848) is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid.

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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid?

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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid is O=C(NOC1CCCCO1)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.O=C(O)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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid?

The InChIKey is LHBMJHXJWDUICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F5N5O6S.C18H23F5N4O5S/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;19-17(20,18(21,22)23)2-1-13-11-25-14(12-24-13)26-5-7-27(8-6-26)33(30,31)16(15(28)29)3-9-32-10-4-16/h15-16,19H,1-14H2,(H,31,34);11-12H,1-10H2,(H,28,29).

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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid?

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 1104.06 g/mol, XLogP of 3.87, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 159348848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).