N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

C25H22ClFN4O2S — CID 44609543

IUPACN-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(N4CCCCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN4O2S/c26-25-23(30-34(32,33)20-7-5-19(27)6-8-20)15-18(16-29-25)17-4-9-22-21(14-17)24(10-11-28-22)31-12-2-1-3-13-31/h4-11,14-16,30H,1-3,12-13H2
InChIKeyZCCGGRQYWABCQX-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.88
Rot. Bonds5

About N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44609543) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44609543
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC NameN-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(N4CCCCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN4O2S/c26-25-23(30-34(32,33)20-7-5-19(27)6-8-20)15-18(16-29-25)17-4-9-22-21(14-17)24(10-11-28-22)31-12-2-1-3-13-31/h4-11,14-16,30H,1-3,12-13H2
InChIKeyZCCGGRQYWABCQX-UHFFFAOYSA-N
XLogP5.88
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.88
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-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44609543) is N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCCCC4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZCCGGRQYWABCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c26-25-23(30-34(32,33)20-7-5-19(27)6-8-20)15-18(16-29-25)17-4-9-22-21(14-17)24(10-11-28-22)31-12-2-1-3-13-31/h4-11,14-16,30H,1-3,12-13H2.
What are the key properties of N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(4-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 497.00 g/mol, XLogP of 5.88, 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-piperidin-1-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44609543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).