N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide

C24H23ClN6O4S — CID 57448635

IUPACN-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)NN(C)C)c2)c1
InChIInChI=1S/C24H23ClN6O4S/c1-31(2)29-24(32)15-7-6-8-17(13-15)36(33,34)30-23-22(26-19-9-4-5-10-20(19)27-23)28-21-14-16(35-3)11-12-18(21)25/h4-14H,1-3H3,(H,26,28)(H,27,30)(H,29,32)
InChIKeyAACMBRMCMONCMB-UHFFFAOYSA-N
MW527.01 g/mol
LogP4.04
Rot. Bonds8

About N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide

N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide (PubChem CID 57448635) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
PubChem CID57448635
Molecular FormulaC24H23ClN6O4S
Molecular Weight527.01 g/mol
Exact Mass526.12
IUPAC NameN-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)NN(C)C)c2)c1
InChIInChI=1S/C24H23ClN6O4S/c1-31(2)29-24(32)15-7-6-8-17(13-15)36(33,34)30-23-22(26-19-9-4-5-10-20(19)27-23)28-21-14-16(35-3)11-12-18(21)25/h4-14H,1-3H3,(H,26,28)(H,27,30)(H,29,32)
InChIKeyAACMBRMCMONCMB-UHFFFAOYSA-N
XLogP4.04
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 57448629
3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448633
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanamide
CID 59249211
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
CID 58274387
5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 25101760
2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]butanamide;hydrochloride
CID 66617370
(2R)-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448475
N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-fluoroethylamino)acetamide
CID 59249132
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571
2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide
CID 175284947
N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 57448691
2-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-2-methylpropanamide
CID 66617433

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide (CID 57448635) is N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)NN(C)C)c2)c1.
What is the InChIKey of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide?
The InChIKey is AACMBRMCMONCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O4S/c1-31(2)29-24(32)15-7-6-8-17(13-15)36(33,34)30-23-22(26-19-9-4-5-10-20(19)27-23)28-21-14-16(35-3)11-12-18(21)25/h4-14H,1-3H3,(H,26,28)(H,27,30)(H,29,32).
What are the key properties of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide?
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide has a molecular weight of 527.01 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide is sourced from PubChem (CID 57448635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).