benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide

C20H16N4O2S — CID 2305594

IUPACbenzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide
SMILESCc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O2S/c1-15-11-13-24(14-12-15)20-19(21-17-9-5-6-10-18(17)22-20)23-27(25,26)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyPFXNKVVENGEJRO-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.61
Rot. Bonds4

About benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide

benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide (PubChem CID 2305594) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide.

Molecular Properties

Compound Namebenzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide
PubChem CID2305594
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Namebenzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide
SMILESCc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O2S/c1-15-11-13-24(14-12-15)20-19(21-17-9-5-6-10-18(17)22-20)23-27(25,26)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyPFXNKVVENGEJRO-UHFFFAOYSA-N
XLogP3.61
TPSA77.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide?
The IUPAC name of benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide (CID 2305594) is benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide.
What is the SMILES notation for benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide?
The canonical SMILES for benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide is Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide?
The InChIKey is PFXNKVVENGEJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-15-11-13-24(14-12-15)20-19(21-17-9-5-6-10-18(17)22-20)23-27(25,26)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide?
benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide has a molecular weight of 376.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[3-(4-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide is sourced from PubChem (CID 2305594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).