4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide

C29H39N3O2S — CID 134817546

IUPAC4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
SMILESCC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIInChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3
InChIKeyZEJRJRISLHICJV-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.29
Rot. Bonds10

About 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide

4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide (PubChem CID 134817546) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
PubChem CID134817546
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC Name4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
SMILESCC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIInChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3
InChIKeyZEJRJRISLHICJV-UHFFFAOYSA-N
XLogP6.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
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 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide (CID 134817546) is 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide is CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide?
The InChIKey is ZEJRJRISLHICJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide?
4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide has a molecular weight of 493.72 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide is sourced from PubChem (CID 134817546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).