1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline

C23H30N2O3S — CID 10026806

IUPAC1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccccc1)N1CCCc2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C23H30N2O3S/c26-29(27,22-10-3-1-4-11-22)25-17-7-9-20-19-21(12-13-23(20)25)28-18-8-16-24-14-5-2-6-15-24/h1,3-4,10-13,19H,2,5-9,14-18H2
InChIKeyYYGKOGGYOJTWMV-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.08
Rot. Bonds7

About 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline

1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline (PubChem CID 10026806) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline
PubChem CID10026806
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccccc1)N1CCCc2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C23H30N2O3S/c26-29(27,22-10-3-1-4-11-22)25-17-7-9-20-19-21(12-13-23(20)25)28-18-8-16-24-14-5-2-6-15-24/h1,3-4,10-13,19H,2,5-9,14-18H2
InChIKeyYYGKOGGYOJTWMV-UHFFFAOYSA-N
XLogP4.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline (CID 10026806) is 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline is O=S(=O)(c1ccccc1)N1CCCc2cc(OCCCN3CCCCC3)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline?
The InChIKey is YYGKOGGYOJTWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c26-29(27,22-10-3-1-4-11-22)25-17-7-9-20-19-21(12-13-23(20)25)28-18-8-16-24-14-5-2-6-15-24/h1,3-4,10-13,19H,2,5-9,14-18H2.
What are the key properties of 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline?
1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline has a molecular weight of 414.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 10026806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).