2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide

C23H23ClN6O3S — CID 175284947

IUPAC2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide
SMILESCNc1cccc(CN)c1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1Cl
InChIInChI=1S/C23H23ClN6O3S/c1-26-19-9-5-6-14(13-25)21(19)34(31,32)30-23-22(27-17-7-3-4-8-18(17)28-23)29-20-12-15(33-2)10-11-16(20)24/h3-12,26H,13,25H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHAUFQHKXEHXHSX-UHFFFAOYSA-N
MW499.00 g/mol
LogP4.34
Rot. Bonds8

About 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide

2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide (PubChem CID 175284947) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide
PubChem CID175284947
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide
SMILESCNc1cccc(CN)c1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1Cl
InChIInChI=1S/C23H23ClN6O3S/c1-26-19-9-5-6-14(13-25)21(19)34(31,32)30-23-22(27-17-7-3-4-8-18(17)28-23)29-20-12-15(33-2)10-11-16(20)24/h3-12,26H,13,25H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHAUFQHKXEHXHSX-UHFFFAOYSA-N
XLogP4.34
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
CID 58274387
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanamide
CID 59249211
2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]butanamide;hydrochloride
CID 66617370
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-fluoroethylamino)acetamide
CID 59249132
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide
CID 59249126
2-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-2-methylpropanamide
CID 66617433
3-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 68745683
[[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium
CID 57448676
3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 57448629
5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 25101760

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide (CID 175284947) is 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide is CNc1cccc(CN)c1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1Cl.
What is the InChIKey of 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide?
The InChIKey is HAUFQHKXEHXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-26-19-9-5-6-14(13-25)21(19)34(31,32)30-23-22(27-17-7-3-4-8-18(17)28-23)29-20-12-15(33-2)10-11-16(20)24/h3-12,26H,13,25H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide?
2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide has a molecular weight of 499.00 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-6-(methylamino)benzenesulfonamide is sourced from PubChem (CID 175284947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).