N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C27H21ClFN5O2S — CID 44608115

IUPACN-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(Cc1ccccc1)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIInChI=1S/C27H21ClFN5O2S/c1-34(17-18-5-3-2-4-6-18)26-16-30-23-12-7-19(13-24(23)32-26)20-14-25(27(28)31-15-20)33-37(35,36)22-10-8-21(29)9-11-22/h2-16,33H,17H2,1H3
InChIKeyBCKWCRGCXCOSGR-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.92
Rot. Bonds7

About N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608115) has the molecular formula C27H21ClFN5O2S and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608115
Molecular FormulaC27H21ClFN5O2S
Molecular Weight534.02 g/mol
Exact Mass533.11
IUPAC NameN-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(Cc1ccccc1)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIInChI=1S/C27H21ClFN5O2S/c1-34(17-18-5-3-2-4-6-18)26-16-30-23-12-7-19(13-24(23)32-26)20-14-25(27(28)31-15-20)33-37(35,36)22-10-8-21(29)9-11-22/h2-16,33H,17H2,1H3
InChIKeyBCKWCRGCXCOSGR-UHFFFAOYSA-N
XLogP5.92
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608115) is N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(Cc1ccccc1)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1.
What is the InChIKey of N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is BCKWCRGCXCOSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O2S/c1-34(17-18-5-3-2-4-6-18)26-16-30-23-12-7-19(13-24(23)32-26)20-14-25(27(28)31-15-20)33-37(35,36)22-10-8-21(29)9-11-22/h2-16,33H,17H2,1H3.
What are the key properties of N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 534.02 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[benzyl(methyl)amino]quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).