N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide

C27H30N6O5S — CID 158772640

IUPACN-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ncccc3nc2NS(=O)(=O)c2cccc(C(=O)CCCN(C)C)c2)cc(OC)c1
InChIInChI=1S/C27H30N6O5S/c1-33(2)13-7-11-24(34)18-8-5-9-22(14-18)39(35,36)32-27-26(31-25-23(30-27)10-6-12-28-25)29-19-15-20(37-3)17-21(16-19)38-4/h5-6,8-10,12,14-17H,7,11,13H2,1-4H3,(H,30,32)(H,28,29,31)
InChIKeyIQBJOIYHZSYNLA-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.11
Rot. Bonds12

About N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide

N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide (PubChem CID 158772640) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide
PubChem CID158772640
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC NameN-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ncccc3nc2NS(=O)(=O)c2cccc(C(=O)CCCN(C)C)c2)cc(OC)c1
InChIInChI=1S/C27H30N6O5S/c1-33(2)13-7-11-24(34)18-8-5-9-22(14-18)39(35,36)32-27-26(31-25-23(30-27)10-6-12-28-25)29-19-15-20(37-3)17-21(16-19)38-4/h5-6,8-10,12,14-17H,7,11,13H2,1-4H3,(H,30,32)(H,28,29,31)
InChIKeyIQBJOIYHZSYNLA-UHFFFAOYSA-N
XLogP4.11
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]anilino]acetamide
CID 67161966
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 70906967
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]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
CID 57448579
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-N-ethylazetidine-3-carboxamide
CID 68794336
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide
CID 143443028
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide
CID 67162947
3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 90796373
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide (CID 158772640) is N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide is COc1cc(Nc2nc3ncccc3nc2NS(=O)(=O)c2cccc(C(=O)CCCN(C)C)c2)cc(OC)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide?
The InChIKey is IQBJOIYHZSYNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-33(2)13-7-11-24(34)18-8-5-9-22(14-18)39(35,36)32-27-26(31-25-23(30-27)10-6-12-28-25)29-19-15-20(37-3)17-21(16-19)38-4/h5-6,8-10,12,14-17H,7,11,13H2,1-4H3,(H,30,32)(H,28,29,31).
What are the key properties of N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide?
N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide has a molecular weight of 550.64 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide is sourced from PubChem (CID 158772640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).