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

C25H16ClFN4O2S — CID 53361719

IUPACN-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O2S/c26-25-24(31-34(32,33)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-23-22(13-17)21(9-12-29-23)16-7-10-28-11-8-16/h1-15,31H
InChIKeyLHLRTOZIMJUPET-UHFFFAOYSA-N
MW490.95 g/mol
LogP5.95
Rot. Bonds5

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

N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53361719) has the molecular formula C25H16ClFN4O2S and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53361719
Molecular FormulaC25H16ClFN4O2S
Molecular Weight490.95 g/mol
Exact Mass490.07
IUPAC NameN-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O2S/c26-25-24(31-34(32,33)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-23-22(13-17)21(9-12-29-23)16-7-10-28-11-8-16/h1-15,31H
InChIKeyLHLRTOZIMJUPET-UHFFFAOYSA-N
XLogP5.95
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53361719) is N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is LHLRTOZIMJUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O2S/c26-25-24(31-34(32,33)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-23-22(13-17)21(9-12-29-23)16-7-10-28-11-8-16/h1-15,31H.
What are the key properties of N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 490.95 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53361719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).