tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid

C40H64N8O10S2 — CID 161184165

IUPACtert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)O)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)CC2)cn1
InChIInChI=1S/C22H36N4O5S.C18H28N4O5S/c1-5-6-7-18-16-24-19(17-23-18)25-10-12-26(13-11-25)32(28,29)22(8-14-30-15-9-22)20(27)31-21(2,3)4;1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h16-17H,5-15H2,1-4H3;13-14H,2-12H2,1H3,(H,23,24)
InChIKeyUSWDCGPAPATDIP-UHFFFAOYSA-N
MW881.13 g/mol
LogP3.07
Rot. Bonds14

About tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid

tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 161184165) has the molecular formula C40H64N8O10S2 and a molecular weight of 881.13 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID161184165
Molecular FormulaC40H64N8O10S2
Molecular Weight881.13 g/mol
Exact Mass880.42
IUPAC Nametert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)O)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)CC2)cn1
InChIInChI=1S/C22H36N4O5S.C18H28N4O5S/c1-5-6-7-18-16-24-19(17-23-18)25-10-12-26(13-11-25)32(28,29)22(8-14-30-15-9-22)20(27)31-21(2,3)4;1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h16-17H,5-15H2,1-4H3;13-14H,2-12H2,1H3,(H,23,24)
InChIKeyUSWDCGPAPATDIP-UHFFFAOYSA-N
XLogP3.07
TPSA214.86 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid (CID 161184165) is tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid is CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)O)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)CC2)cn1.
What is the InChIKey of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is USWDCGPAPATDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5S.C18H28N4O5S/c1-5-6-7-18-16-24-19(17-23-18)25-10-12-26(13-11-25)32(28,29)22(8-14-30-15-9-22)20(27)31-21(2,3)4;1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h16-17H,5-15H2,1-4H3;13-14H,2-12H2,1H3,(H,23,24).
What are the key properties of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 881.13 g/mol, XLogP of 3.07, 14 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-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 161184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).