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

C25H24ClFN6O2S — CID 44608430

IUPACN-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCC4CCCNC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2S/c26-25-23(33-36(34,35)20-6-4-19(27)5-7-20)11-18(14-31-25)17-3-8-21-22(10-17)32-24(15-29-21)30-13-16-2-1-9-28-12-16/h3-8,10-11,14-16,28,33H,1-2,9,12-13H2,(H,30,32)
InChIKeyNMRMRRLTZFLVMO-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608430) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608430
Molecular FormulaC25H24ClFN6O2S
Molecular Weight527.03 g/mol
Exact Mass526.14
IUPAC NameN-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCC4CCCNC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2S/c26-25-23(33-36(34,35)20-6-4-19(27)5-7-20)11-18(14-31-25)17-3-8-21-22(10-17)32-24(15-29-21)30-13-16-2-1-9-28-12-16/h3-8,10-11,14-16,28,33H,1-2,9,12-13H2,(H,30,32)
InChIKeyNMRMRRLTZFLVMO-UHFFFAOYSA-N
XLogP4.70
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608430) is N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(NCC4CCCNC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is NMRMRRLTZFLVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c26-25-23(33-36(34,35)20-6-4-19(27)5-7-20)11-18(14-31-25)17-3-8-21-22(10-17)32-24(15-29-21)30-13-16-2-1-9-28-12-16/h3-8,10-11,14-16,28,33H,1-2,9,12-13H2,(H,30,32).
What are the key properties of N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 527.03 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(piperidin-3-ylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).