3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile

C16H17N5O2S — CID 2822709

IUPAC3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C16H17N5O2S/c1-13-2-4-14(5-3-13)24(22,23)21-10-8-20(9-11-21)16-15(12-17)18-6-7-19-16/h2-7H,8-11H2,1H3
InChIKeyUGBZLVXGJFJCHA-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.17
Rot. Bonds3

About 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 2822709) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID2822709
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C16H17N5O2S/c1-13-2-4-14(5-3-13)24(22,23)21-10-8-20(9-11-21)16-15(12-17)18-6-7-19-16/h2-7H,8-11H2,1H3
InChIKeyUGBZLVXGJFJCHA-UHFFFAOYSA-N
XLogP1.17
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 2822709) is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile is Cc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is UGBZLVXGJFJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-13-2-4-14(5-3-13)24(22,23)21-10-8-20(9-11-21)16-15(12-17)18-6-7-19-16/h2-7H,8-11H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 2822709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).