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

C24H21ClFN5O2S — CID 44610316

IUPACN-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(N4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H21ClFN5O2S/c25-24-22(30-34(32,33)19-7-5-18(26)6-8-19)13-17(14-28-24)16-4-9-20-21(12-16)29-23(15-27-20)31-10-2-1-3-11-31/h4-9,12-15,30H,1-3,10-11H2
InChIKeyCITYVTFEGMZZGV-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.28
Rot. Bonds5

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

N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610316) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44610316
Molecular FormulaC24H21ClFN5O2S
Molecular Weight497.98 g/mol
Exact Mass497.11
IUPAC NameN-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(N4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H21ClFN5O2S/c25-24-22(30-34(32,33)19-7-5-18(26)6-8-19)13-17(14-28-24)16-4-9-20-21(12-16)29-23(15-27-20)31-10-2-1-3-11-31/h4-9,12-15,30H,1-3,10-11H2
InChIKeyCITYVTFEGMZZGV-UHFFFAOYSA-N
XLogP5.28
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610316) is N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is CITYVTFEGMZZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c25-24-22(30-34(32,33)19-7-5-18(26)6-8-19)13-17(14-28-24)16-4-9-20-21(12-16)29-23(15-27-20)31-10-2-1-3-11-31/h4-9,12-15,30H,1-3,10-11H2.
What are the key properties of N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 497.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).