4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile

C18H16N4O2S — CID 71061412

IUPAC4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCCNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C18H16N4O2S/c1-3-20-18-15-9-6-13(10-16(15)21-22-17(18)11-19)12-4-7-14(8-5-12)25(2,23)24/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyJZOQGTHBHIYGRX-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.00
Rot. Bonds4

About 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile

4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (PubChem CID 71061412) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
PubChem CID71061412
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCCNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C18H16N4O2S/c1-3-20-18-15-9-6-13(10-16(15)21-22-17(18)11-19)12-4-7-14(8-5-12)25(2,23)24/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyJZOQGTHBHIYGRX-UHFFFAOYSA-N
XLogP3.00
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The IUPAC name of 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (CID 71061412) is 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is CCNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The InChIKey is JZOQGTHBHIYGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-3-20-18-15-9-6-13(10-16(15)21-22-17(18)11-19)12-4-7-14(8-5-12)25(2,23)24/h4-10H,3H2,1-2H3,(H,20,21).
What are the key properties of 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is sourced from PubChem (CID 71061412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).