4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile

C21H20N4O2S — CID 78135962

IUPAC4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCC(Nc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C21H20N4O2S/c1-13(14-3-4-14)23-21-18-10-7-16(11-19(18)24-25-20(21)12-22)15-5-8-17(9-6-15)28(2,26)27/h5-11,13-14H,3-4H2,1-2H3,(H,23,24)
InChIKeyPRWLPHIDSKEYGS-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.78
Rot. Bonds5

About 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile

4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (PubChem CID 78135962) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
PubChem CID78135962
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCC(Nc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C21H20N4O2S/c1-13(14-3-4-14)23-21-18-10-7-16(11-19(18)24-25-20(21)12-22)15-5-8-17(9-6-15)28(2,26)27/h5-11,13-14H,3-4H2,1-2H3,(H,23,24)
InChIKeyPRWLPHIDSKEYGS-UHFFFAOYSA-N
XLogP3.78
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71060902
4-(1-cyclopropylethylamino)-N-methyl-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 78157786
4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71061412
4-[[(1R)-1-cyclopropylethyl]amino]-7-(1-methylpyrazol-4-yl)cinnoline-3-carbonitrile
CID 71061195
6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile
CID 71060970
4-(1-cyclopropylethylamino)-7-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cinnoline-3-carbonitrile
CID 78135824
7-(4-bromophenyl)-4-(1-cyclopropylethylamino)cinnoline-3-carboxamide
CID 71060864
4-(1-cyclopropylethylamino)-7-[2-methoxy-4-(1-methylimidazol-2-yl)phenyl]cinnoline-3-carbonitrile
CID 71061256
4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 118413318
4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile
CID 118413319
7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
CID 71060999
7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide
CID 71519483

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The IUPAC name of 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile (CID 78135962) is 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is CC(Nc1c(C#N)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The InChIKey is PRWLPHIDSKEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(14-3-4-14)23-21-18-10-7-16(11-19(18)24-25-20(21)12-22)15-5-8-17(9-6-15)28(2,26)27/h5-11,13-14H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile?
4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile is sourced from PubChem (CID 78135962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).