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

C17H14N4O2S — CID 71060902

IUPAC4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C17H14N4O2S/c1-19-17-14-8-5-12(9-15(14)20-21-16(17)10-18)11-3-6-13(7-4-11)24(2,22)23/h3-9H,1-2H3,(H,19,20)
InChIKeyPZPJMMYHRQYGJR-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.61
Rot. Bonds3

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

4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (PubChem CID 71060902) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
PubChem CID71060902
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C17H14N4O2S/c1-19-17-14-8-5-12(9-15(14)20-21-16(17)10-18)11-3-6-13(7-4-11)24(2,22)23/h3-9H,1-2H3,(H,19,20)
InChIKeyPZPJMMYHRQYGJR-UHFFFAOYSA-N
XLogP2.61
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The IUPAC name of 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (CID 71060902) is 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is CNc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The InChIKey is PZPJMMYHRQYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-19-17-14-8-5-12(9-15(14)20-21-16(17)10-18)11-3-6-13(7-4-11)24(2,22)23/h3-9H,1-2H3,(H,19,20).
What are the key properties of 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is sourced from PubChem (CID 71060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).