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

C25H22ClFN6O3S — CID 44610317

IUPACN-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIInChI=1S/C25H22ClFN6O3S/c1-16(34)32-8-10-33(11-9-32)24-15-28-21-7-2-17(12-22(21)30-24)18-13-23(25(26)29-14-18)31-37(35,36)20-5-3-19(27)4-6-20/h2-7,12-15,31H,8-11H2,1H3
InChIKeyKGNNMSGRBVKSQP-UHFFFAOYSA-N
MW541.01 g/mol
LogP3.95
Rot. Bonds5

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

N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610317) has the molecular formula C25H22ClFN6O3S and a molecular weight of 541.01 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44610317
Molecular FormulaC25H22ClFN6O3S
Molecular Weight541.01 g/mol
Exact Mass540.11
IUPAC NameN-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIInChI=1S/C25H22ClFN6O3S/c1-16(34)32-8-10-33(11-9-32)24-15-28-21-7-2-17(12-22(21)30-24)18-13-23(25(26)29-14-18)31-37(35,36)20-5-3-19(27)4-6-20/h2-7,12-15,31H,8-11H2,1H3
InChIKeyKGNNMSGRBVKSQP-UHFFFAOYSA-N
XLogP3.95
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610317) is N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is KGNNMSGRBVKSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O3S/c1-16(34)32-8-10-33(11-9-32)24-15-28-21-7-2-17(12-22(21)30-24)18-13-23(25(26)29-14-18)31-37(35,36)20-5-3-19(27)4-6-20/h2-7,12-15,31H,8-11H2,1H3.
What are the key properties of N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 541.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).