3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol

C16H21N5O3S — CID 39773371

IUPAC3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol
SMILESCCS(=O)(=O)N1CCN(c2nc(-c3cccc(O)c3)cnc2N)CC1
InChIInChI=1S/C16H21N5O3S/c1-2-25(23,24)21-8-6-20(7-9-21)16-15(17)18-11-14(19-16)12-4-3-5-13(22)10-12/h3-5,10-11,22H,2,6-9H2,1H3,(H2,17,18)
InChIKeyOPBKCNHGZSWPLK-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.90
Rot. Bonds4

About 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol

3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol (PubChem CID 39773371) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol.

Molecular Properties

Compound Name3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol
PubChem CID39773371
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol
SMILESCCS(=O)(=O)N1CCN(c2nc(-c3cccc(O)c3)cnc2N)CC1
InChIInChI=1S/C16H21N5O3S/c1-2-25(23,24)21-8-6-20(7-9-21)16-15(17)18-11-14(19-16)12-4-3-5-13(22)10-12/h3-5,10-11,22H,2,6-9H2,1H3,(H2,17,18)
InChIKeyOPBKCNHGZSWPLK-UHFFFAOYSA-N
XLogP0.90
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol?
The IUPAC name of 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol (CID 39773371) is 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol.
What is the SMILES notation for 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol?
The canonical SMILES for 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol is CCS(=O)(=O)N1CCN(c2nc(-c3cccc(O)c3)cnc2N)CC1.
What is the InChIKey of 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol?
The InChIKey is OPBKCNHGZSWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-2-25(23,24)21-8-6-20(7-9-21)16-15(17)18-11-14(19-16)12-4-3-5-13(22)10-12/h3-5,10-11,22H,2,6-9H2,1H3,(H2,17,18).
What are the key properties of 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol?
3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol has a molecular weight of 363.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]phenol is sourced from PubChem (CID 39773371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).