tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate

C40H58BrF5N8O10S2 — CID 159943748

IUPACtert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(Br)cn3)CC2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C22H31F5N4O5S.C18H27BrN4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27;1-17(2,3)28-16(24)18(4-10-27-11-5-18)29(25,26)23-8-6-22(7-9-23)15-13-20-14(19)12-21-15/h14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3
InChIKeyOBFKYIHCRYUQRB-UHFFFAOYSA-N
MW1049.98 g/mol
LogP4.53
Rot. Bonds11

About tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 159943748) has the molecular formula C40H58BrF5N8O10S2 and a molecular weight of 1049.98 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID159943748
Molecular FormulaC40H58BrF5N8O10S2
Molecular Weight1049.98 g/mol
Exact Mass1048.28
IUPAC Nametert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(Br)cn3)CC2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C22H31F5N4O5S.C18H27BrN4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27;1-17(2,3)28-16(24)18(4-10-27-11-5-18)29(25,26)23-8-6-22(7-9-23)15-13-20-14(19)12-21-15/h14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3
InChIKeyOBFKYIHCRYUQRB-UHFFFAOYSA-N
XLogP4.53
TPSA203.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.98
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate (CID 159943748) is tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(Br)cn3)CC2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is OBFKYIHCRYUQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5N4O5S.C18H27BrN4O5S/c1-19(2,3)36-18(32)20(6-12-35-13-7-20)37(33,34)31-10-8-30(9-11-31)17-15-28-16(14-29-17)4-5-21(23,24)22(25,26)27;1-17(2,3)28-16(24)18(4-10-27-11-5-18)29(25,26)23-8-6-22(7-9-23)15-13-20-14(19)12-21-15/h14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 1049.98 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-bromopyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 159943748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).