4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile

C18H15N3O3S — CID 44564845

IUPAC4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile
SMILESCOc1cccc(Nc2c(C#N)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H15N3O3S/c1-24-14-5-3-4-13(8-14)21-18-12(10-19)11-20-17-7-6-15(9-16(17)18)25(2,22)23/h3-9,11H,1-2H3,(H,20,21)
InChIKeyISPPGDBKNNWUCX-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.26
Rot. Bonds4

About 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile

4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile (PubChem CID 44564845) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile
PubChem CID44564845
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile
SMILESCOc1cccc(Nc2c(C#N)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H15N3O3S/c1-24-14-5-3-4-13(8-14)21-18-12(10-19)11-20-17-7-6-15(9-16(17)18)25(2,22)23/h3-9,11H,1-2H3,(H,20,21)
InChIKeyISPPGDBKNNWUCX-UHFFFAOYSA-N
XLogP3.26
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile?
The IUPAC name of 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile (CID 44564845) is 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile is COc1cccc(Nc2c(C#N)cnc3ccc(S(C)(=O)=O)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile?
The InChIKey is ISPPGDBKNNWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-24-14-5-3-4-13(8-14)21-18-12(10-19)11-20-17-7-6-15(9-16(17)18)25(2,22)23/h3-9,11H,1-2H3,(H,20,21).
What are the key properties of 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile?
4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile has a molecular weight of 353.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-6-methylsulfonylquinoline-3-carbonitrile is sourced from PubChem (CID 44564845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).