1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline

C18H17N3O2S — CID 2815513

IUPAC1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1)N1CCCc2ccccc21
InChIInChI=1S/C18H17N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h1-2,4-5,7-13H,3,6,14H2
InChIKeyLJRQAWSSZULWKW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.01
Rot. Bonds3

About 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline

1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 2815513) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID2815513
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1)N1CCCc2ccccc21
InChIInChI=1S/C18H17N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h1-2,4-5,7-13H,3,6,14H2
InChIKeyLJRQAWSSZULWKW-UHFFFAOYSA-N
XLogP3.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline (CID 2815513) is 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1ccc(-n2cccn2)cc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is LJRQAWSSZULWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h1-2,4-5,7-13H,3,6,14H2.
What are the key properties of 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline?
1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 339.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrazol-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 2815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).