4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

C25H22ClN4O2S+ — CID 3766303

IUPAC4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc(C2CC=CCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN4O2S/c26-20-10-12-21(13-11-20)33(31,32)29-24-25(28-23-9-5-4-8-22(23)27-24)30-16-14-19(15-17-30)18-6-2-1-3-7-18/h1-2,4-5,8-18H,3,6-7H2,(H,27,29)/q+1
InChIKeyIYKRBHPTRHNISH-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.18
Rot. Bonds5

About 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3766303) has the molecular formula C25H22ClN4O2S+ and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID3766303
Molecular FormulaC25H22ClN4O2S+
Molecular Weight478.00 g/mol
Exact Mass477.11
IUPAC Name4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc(C2CC=CCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN4O2S/c26-20-10-12-21(13-11-20)33(31,32)29-24-25(28-23-9-5-4-8-22(23)27-24)30-16-14-19(15-17-30)18-6-2-1-3-7-18/h1-2,4-5,8-18H,3,6-7H2,(H,27,29)/q+1
InChIKeyIYKRBHPTRHNISH-UHFFFAOYSA-N
XLogP5.18
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 3656930
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 1389033
4-chloro-N-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 3700003
4-[[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]methyl]benzoic acid
CID 20873702
4-chloro-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1024035
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
3-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]propyl-dimethylazanium
CID 8833941
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
ethyl 3-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
CID 1402949

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (CID 3766303) is 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc(C2CC=CCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is IYKRBHPTRHNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN4O2S/c26-20-10-12-21(13-11-20)33(31,32)29-24-25(28-23-9-5-4-8-22(23)27-24)30-16-14-19(15-17-30)18-6-2-1-3-7-18/h1-2,4-5,8-18H,3,6-7H2,(H,27,29)/q+1.
What are the key properties of 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 478.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3766303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).