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

C22H36N4O5S — CID 21069204

IUPACtert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)CC2)cn1
InChIInChI=1S/C22H36N4O5S/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/h16-17H,5-15H2,1-4H3
InChIKeyRZTQOPFKQRNIQL-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.16
Rot. Bonds7

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

tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069204) has the molecular formula C22H36N4O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069204
Molecular FormulaC22H36N4O5S
Molecular Weight468.62 g/mol
Exact Mass468.24
IUPAC Nametert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)CC2)cn1
InChIInChI=1S/C22H36N4O5S/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/h16-17H,5-15H2,1-4H3
InChIKeyRZTQOPFKQRNIQL-UHFFFAOYSA-N
XLogP2.16
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068965
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068969
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068983
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
CID 21069272
4-[4-[5-(3,3,4,4,4-Pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 21931217
N-chloro-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 140077252
4-[4-[5-(4,4,4-Trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfinyloxane-4-carboxamide
CID 142824963
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
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 161815526
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 9932294
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 21069024
4-[4-(5-Butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 21069025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate (CID 21069204) is tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate is 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?
The InChIKey is RZTQOPFKQRNIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5S/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/h16-17H,5-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 21069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).