6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile

C17H20N4O2S — CID 1454321

IUPAC6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C
InChIInChI=1S/C17H20N4O2S/c1-12-8-14-10-15(11-18)17(19-16(14)9-13(12)2)20-4-6-21(7-5-20)24(3,22)23/h8-10H,4-7H2,1-3H3
InChIKeyWXRJULKHPXQTMY-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.80
Rot. Bonds2

About 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile

6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 1454321) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
PubChem CID1454321
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C
InChIInChI=1S/C17H20N4O2S/c1-12-8-14-10-15(11-18)17(19-16(14)9-13(12)2)20-4-6-21(7-5-20)24(3,22)23/h8-10H,4-7H2,1-3H3
InChIKeyWXRJULKHPXQTMY-UHFFFAOYSA-N
XLogP1.80
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile (CID 1454321) is 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile is Cc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C.
What is the InChIKey of 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The InChIKey is WXRJULKHPXQTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-8-14-10-15(11-18)17(19-16(14)9-13(12)2)20-4-6-21(7-5-20)24(3,22)23/h8-10H,4-7H2,1-3H3.
What are the key properties of 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 1454321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).