N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

C27H29ClN6O5S — CID 66617454

IUPACN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3CCCN3)c2)cc(OC)c1.Cl
InChIInChI=1S/C27H28N6O5S.ClH/c1-37-19-13-18(14-20(16-19)38-2)29-25-26(32-23-10-4-3-9-22(23)31-25)33-39(35,36)21-8-5-7-17(15-21)30-27(34)24-11-6-12-28-24;/h3-5,7-10,13-16,24,28H,6,11-12H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);1H
InChIKeyJYFBKQINAKNKAQ-UHFFFAOYSA-N
MW585.09 g/mol
LogP4.30
Rot. Bonds9

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66617454) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID66617454
Molecular FormulaC27H29ClN6O5S
Molecular Weight585.09 g/mol
Exact Mass584.16
IUPAC NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3CCCN3)c2)cc(OC)c1.Cl
InChIInChI=1S/C27H28N6O5S.ClH/c1-37-19-13-18(14-20(16-19)38-2)29-25-26(32-23-10-4-3-9-22(23)31-25)33-39(35,36)21-8-5-7-17(15-21)30-27(34)24-11-6-12-28-24;/h3-5,7-10,13-16,24,28H,6,11-12H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);1H
InChIKeyJYFBKQINAKNKAQ-UHFFFAOYSA-N
XLogP4.30
TPSA143.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.09
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66617453
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448471
(2R)-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448475
1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide
CID 57448509
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 57448487
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
CID 143442925
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 57448552
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
CID 57448518
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 57448504

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 66617454) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3CCCN3)c2)cc(OC)c1.Cl.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JYFBKQINAKNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S.ClH/c1-37-19-13-18(14-20(16-19)38-2)29-25-26(32-23-10-4-3-9-22(23)31-25)33-39(35,36)21-8-5-7-17(15-21)30-27(34)24-11-6-12-28-24;/h3-5,7-10,13-16,24,28H,6,11-12H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);1H.
What are the key properties of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 585.09 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66617454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).