N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C26H26ClFN6O2S — CID 53361721

IUPACN-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N1CCN(c2cnc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)ccc3n2)CC1
InChIInChI=1S/C26H26ClFN6O2S/c1-17(2)33-9-11-34(12-10-33)25-16-29-23-13-18(3-8-22(23)31-25)19-14-24(26(27)30-15-19)32-37(35,36)21-6-4-20(28)5-7-21/h3-8,13-17,32H,9-12H2,1-2H3
InChIKeyVNHVVGRSWRYALU-UHFFFAOYSA-N
MW541.05 g/mol
LogP4.82
Rot. Bonds6

About N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53361721) has the molecular formula C26H26ClFN6O2S and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53361721
Molecular FormulaC26H26ClFN6O2S
Molecular Weight541.05 g/mol
Exact Mass540.15
IUPAC NameN-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N1CCN(c2cnc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)ccc3n2)CC1
InChIInChI=1S/C26H26ClFN6O2S/c1-17(2)33-9-11-34(12-10-33)25-16-29-23-13-18(3-8-22(23)31-25)19-14-24(26(27)30-15-19)32-37(35,36)21-6-4-20(28)5-7-21/h3-8,13-17,32H,9-12H2,1-2H3
InChIKeyVNHVVGRSWRYALU-UHFFFAOYSA-N
XLogP4.82
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[3-(cyclohexylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608114
N-(2-Chloro-5-(3-(piperazin-1-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44608429
N-[2-chloro-5-[3-(2-methoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608432
N-[2-chloro-5-(3-morpholin-4-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609387
N-[2-chloro-5-[3-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609388
N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609547
N-[2-chloro-5-[3-[2-methoxyethyl(methyl)amino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610162
N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]pyridin-3-yl]-4-fluorobenzenesulfonamide
CID 44610163
N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610316
N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610317
N-[2-chloro-5-[3-(2-phenylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610483
N-[5-[3-(3-azabicyclo[3.2.2]nonan-3-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610484

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53361721) is N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(C)N1CCN(c2cnc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)ccc3n2)CC1.
What is the InChIKey of N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is VNHVVGRSWRYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S/c1-17(2)33-9-11-34(12-10-33)25-16-29-23-13-18(3-8-22(23)31-25)19-14-24(26(27)30-15-19)32-37(35,36)21-6-4-20(28)5-7-21/h3-8,13-17,32H,9-12H2,1-2H3.
What are the key properties of N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 541.05 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53361721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).