N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

C26H17ClFN3O2S — CID 44609854

IUPACN-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccccc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C26H17ClFN3O2S/c27-26-25(31-34(32,33)21-9-7-20(28)8-10-21)15-19(16-30-26)18-6-11-24-23(14-18)22(12-13-29-24)17-4-2-1-3-5-17/h1-16,31H
InChIKeyDBCYFWOTALWDQJ-UHFFFAOYSA-N
MW489.96 g/mol
LogP6.56
Rot. Bonds5

About N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44609854) has the molecular formula C26H17ClFN3O2S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44609854
Molecular FormulaC26H17ClFN3O2S
Molecular Weight489.96 g/mol
Exact Mass489.07
IUPAC NameN-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccccc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C26H17ClFN3O2S/c27-26-25(31-34(32,33)21-9-7-20(28)8-10-21)15-19(16-30-26)18-6-11-24-23(14-18)22(12-13-29-24)17-4-2-1-3-5-17/h1-16,31H
InChIKeyDBCYFWOTALWDQJ-UHFFFAOYSA-N
XLogP6.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44609854) is N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccccc4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is DBCYFWOTALWDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O2S/c27-26-25(31-34(32,33)21-9-7-20(28)8-10-21)15-19(16-30-26)18-6-11-24-23(14-18)22(12-13-29-24)17-4-2-1-3-5-17/h1-16,31H.
What are the key properties of N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-phenylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44609854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).