6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile

C15H17N3O2S — CID 71870914

IUPAC6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(NCCS(C)(=O)=O)c2c1
InChIInChI=1S/C15H17N3O2S/c1-10-6-11(2)14-13(7-10)15(12(8-16)9-18-14)17-4-5-21(3,19)20/h6-7,9H,4-5H2,1-3H3,(H,17,18)
InChIKeyNGBQBFGPTULTNJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.18
Rot. Bonds4

About 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile

6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile (PubChem CID 71870914) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
PubChem CID71870914
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(NCCS(C)(=O)=O)c2c1
InChIInChI=1S/C15H17N3O2S/c1-10-6-11(2)14-13(7-10)15(12(8-16)9-18-14)17-4-5-21(3,19)20/h6-7,9H,4-5H2,1-3H3,(H,17,18)
InChIKeyNGBQBFGPTULTNJ-UHFFFAOYSA-N
XLogP2.18
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile (CID 71870914) is 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile is Cc1cc(C)c2ncc(C#N)c(NCCS(C)(=O)=O)c2c1.
What is the InChIKey of 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile?
The InChIKey is NGBQBFGPTULTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-6-11(2)14-13(7-10)15(12(8-16)9-18-14)17-4-5-21(3,19)20/h6-7,9H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile?
6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 71870914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).