4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid

C18H28N4O5S — CID 21069025

IUPAC4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)O)CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O5S/c1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h13-14H,2-12H2,1H3,(H,23,24)
InChIKeyBYWVYSUMSUFKOF-UHFFFAOYSA-N
MW412.51 g/mol
LogP0.90
Rot. Bonds7

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

4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 21069025) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID21069025
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)O)CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O5S/c1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h13-14H,2-12H2,1H3,(H,23,24)
InChIKeyBYWVYSUMSUFKOF-UHFFFAOYSA-N
XLogP0.90
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 21931174
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-(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
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
CID 162310772
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
CID 162315266
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
CID 162318850

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid (CID 21069025) is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is BYWVYSUMSUFKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-2-3-4-15-13-20-16(14-19-15)21-7-9-22(10-8-21)28(25,26)18(17(23)24)5-11-27-12-6-18/h13-14H,2-12H2,1H3,(H,23,24).
What are the key properties of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid?
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 21069025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).