4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

C21H19N4O2S+ — CID 3656930

IUPAC4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2cccc(C)c2)cc1
InChIInChI=1S/C21H19N4O2S/c1-15-9-11-17(12-10-15)28(26,27)24-20-21(25-13-5-6-16(2)14-25)23-19-8-4-3-7-18(19)22-20/h3-14H,1-2H3,(H,22,24)/q+1
InChIKeyFXEPWAVZRPMRQN-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.32
Rot. Bonds4

About 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3656930) has the molecular formula C21H19N4O2S+ and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID3656930
Molecular FormulaC21H19N4O2S+
Molecular Weight391.48 g/mol
Exact Mass391.12
IUPAC Name4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2cccc(C)c2)cc1
InChIInChI=1S/C21H19N4O2S/c1-15-9-11-17(12-10-15)28(26,27)24-20-21(25-13-5-6-16(2)14-25)23-19-8-4-3-7-18(19)22-20/h3-14H,1-2H3,(H,22,24)/q+1
InChIKeyFXEPWAVZRPMRQN-UHFFFAOYSA-N
XLogP3.32
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
CID 2320587
4-methyl-N-[3-(pentylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3340734
N-[3-(cyclopentylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 7456715
N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 2410708
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-(4-amino-3-methylquinolin-2-yl)-4-methylbenzenesulfonamide
CID 141482671
N-[4-amino-3-(4-ethylphenyl)quinolin-2-yl]-4-methylbenzenesulfonamide
CID 141482670
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
N-[3-(cyclopentylmethoxy)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 23075817
N-[3-[4-(diethylsulfamoyl)anilino]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 2319111
N-[3-(2-cyclopropylethoxy)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 23075854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (CID 3656930) is 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2cccc(C)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is FXEPWAVZRPMRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N4O2S/c1-15-9-11-17(12-10-15)28(26,27)24-20-21(25-13-5-6-16(2)14-25)23-19-8-4-3-7-18(19)22-20/h3-14H,1-2H3,(H,22,24)/q+1.
What are the key properties of 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 391.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3656930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).