4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile

C19H17N3O2S — CID 133319712

IUPAC4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
SMILESCS(=O)(=O)Cc1ccc(CNc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C19H17N3O2S/c1-25(23,24)13-15-8-6-14(7-9-15)11-22-19-16(10-20)12-21-18-5-3-2-4-17(18)19/h2-9,12H,11,13H2,1H3,(H,21,22)
InChIKeyZGCCKFDNUVAQCW-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.26
Rot. Bonds5

About 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile

4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile (PubChem CID 133319712) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
PubChem CID133319712
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
SMILESCS(=O)(=O)Cc1ccc(CNc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C19H17N3O2S/c1-25(23,24)13-15-8-6-14(7-9-15)11-22-19-16(10-20)12-21-18-5-3-2-4-17(18)19/h2-9,12H,11,13H2,1H3,(H,21,22)
InChIKeyZGCCKFDNUVAQCW-UHFFFAOYSA-N
XLogP3.26
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile (CID 133319712) is 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile is CS(=O)(=O)Cc1ccc(CNc2c(C#N)cnc3ccccc23)cc1.
What is the InChIKey of 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile?
The InChIKey is ZGCCKFDNUVAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-25(23,24)13-15-8-6-14(7-9-15)11-22-19-16(10-20)12-21-18-5-3-2-4-17(18)19/h2-9,12H,11,13H2,1H3,(H,21,22).
What are the key properties of 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile?
4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133319712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).