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

C24H19N5O2S — CID 1388851

IUPACbenzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide
SMILESO=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C24H19N5O2S/c30-32(31,20-11-5-2-6-12-20)27-23-24(26-22-14-8-7-13-21(22)25-23)29-16-15-28(18-29)17-19-9-3-1-4-10-19/h1-16,18H,17H2
InChIKeyBYIWWRAOKFARNC-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.15
Rot. Bonds6

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

benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide (PubChem CID 1388851) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide.

Molecular Properties

Compound Namebenzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide
PubChem CID1388851
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Namebenzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide
SMILESO=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C24H19N5O2S/c30-32(31,20-11-5-2-6-12-20)27-23-24(26-22-14-8-7-13-21(22)25-23)29-16-15-28(18-29)17-19-9-3-1-4-10-19/h1-16,18H,17H2
InChIKeyBYIWWRAOKFARNC-UHFFFAOYSA-N
XLogP4.15
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-N-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-(4-Benzylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 10617292
2-Methyl-3-[2-[4-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethyl]quinoxaline
CID 165414867
2-[2-(1-Methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
CID 54755363
N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]pyridine-3-sulfonamide
CID 44391540
4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
5-methyl-6-pyridin-4-yl-6H-benzimidazolo[1,2-c]quinazoline
CID 661906
5-ethyl-6-pyridin-2-yl-6H-benzimidazolo[1,2-c]quinazoline
CID 664311
N-(2-benzyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)benzenesulfonamide
CID 2039682

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide?
The IUPAC name of benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide (CID 1388851) is benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide.
What is the SMILES notation for benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide?
The canonical SMILES for benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide is O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide?
The InChIKey is BYIWWRAOKFARNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c30-32(31,20-11-5-2-6-12-20)27-23-24(26-22-14-8-7-13-21(22)25-23)29-16-15-28(18-29)17-19-9-3-1-4-10-19/h1-16,18H,17H2.
What are the key properties of benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide?
benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide has a molecular weight of 441.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide is sourced from PubChem (CID 1388851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).