4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

C24H21ClN5O2S+ — CID 2410715

IUPAC4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCCC[n+]1cn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H21ClN5O2S/c1-2-15-29-16-30(22-10-6-5-9-21(22)29)24-23(26-19-7-3-4-8-20(19)27-24)28-33(31,32)18-13-11-17(25)12-14-18/h3-14,16H,2,15H2,1H3,(H,26,28)/q+1
InChIKeyGXZLMDPCJXRJRD-UHFFFAOYSA-N
MW478.99 g/mol
LogP4.73
Rot. Bonds6

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

4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 2410715) has the molecular formula C24H21ClN5O2S+ and a molecular weight of 478.99 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID2410715
Molecular FormulaC24H21ClN5O2S+
Molecular Weight478.99 g/mol
Exact Mass478.11
IUPAC Name4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCCC[n+]1cn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H21ClN5O2S/c1-2-15-29-16-30(22-10-6-5-9-21(22)29)24-23(26-19-7-3-4-8-20(19)27-24)28-33(31,32)18-13-11-17(25)12-14-18/h3-14,16H,2,15H2,1H3,(H,26,28)/q+1
InChIKeyGXZLMDPCJXRJRD-UHFFFAOYSA-N
XLogP4.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (CID 2410715) is 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is CCC[n+]1cn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is GXZLMDPCJXRJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN5O2S/c1-2-15-29-16-30(22-10-6-5-9-21(22)29)24-23(26-19-7-3-4-8-20(19)27-24)28-33(31,32)18-13-11-17(25)12-14-18/h3-14,16H,2,15H2,1H3,(H,26,28)/q+1.
What are the key properties of 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 478.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-propylbenzimidazol-3-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 2410715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).