2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

C25H28N4O2S — CID 3967638

IUPAC2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)CC(C)C2)cc1C
InChIInChI=1S/C25H28N4O2S/c1-16-11-17(2)15-29(14-16)25-24(27-21-7-5-6-8-22(21)28-25)23(13-26)32(30,31)20-10-9-18(3)19(4)12-20/h5-10,12,16-17,23H,11,14-15H2,1-4H3
InChIKeyZFUCVVYPWWBTFS-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.77
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 3967638) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID3967638
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)CC(C)C2)cc1C
InChIInChI=1S/C25H28N4O2S/c1-16-11-17(2)15-29(14-16)25-24(27-21-7-5-6-8-22(21)28-25)23(13-26)32(30,31)20-10-9-18(3)19(4)12-20/h5-10,12,16-17,23H,11,14-15H2,1-4H3
InChIKeyZFUCVVYPWWBTFS-UHFFFAOYSA-N
XLogP4.77
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (CID 3967638) is 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)CC(C)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is ZFUCVVYPWWBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-11-17(2)15-29(14-16)25-24(27-21-7-5-6-8-22(21)28-25)23(13-26)32(30,31)20-10-9-18(3)19(4)12-20/h5-10,12,16-17,23H,11,14-15H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 448.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 3967638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).