4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile

C26H26N4O2S — CID 118413304

IUPAC4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc2c(NC34CC5CC(CC(C5)C3)C4)c(C#N)nnc2c1
InChIInChI=1S/C26H26N4O2S/c1-33(31,32)24-5-3-2-4-20(24)19-6-7-21-22(11-19)29-30-23(15-27)25(21)28-26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,28,29)
InChIKeyBMYMHFPGAISMFD-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.95
Rot. Bonds4

About 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile

4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile (PubChem CID 118413304) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile
PubChem CID118413304
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc2c(NC34CC5CC(CC(C5)C3)C4)c(C#N)nnc2c1
InChIInChI=1S/C26H26N4O2S/c1-33(31,32)24-5-3-2-4-20(24)19-6-7-21-22(11-19)29-30-23(15-27)25(21)28-26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,28,29)
InChIKeyBMYMHFPGAISMFD-UHFFFAOYSA-N
XLogP4.95
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The IUPAC name of 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile (CID 118413304) is 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile is CS(=O)(=O)c1ccccc1-c1ccc2c(NC34CC5CC(CC(C5)C3)C4)c(C#N)nnc2c1.
What is the InChIKey of 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile?
The InChIKey is BMYMHFPGAISMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-33(31,32)24-5-3-2-4-20(24)19-6-7-21-22(11-19)29-30-23(15-27)25(21)28-26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,28,29).
What are the key properties of 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile?
4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile has a molecular weight of 458.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carbonitrile is sourced from PubChem (CID 118413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).