5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

C27H29ClN6O5S — CID 25101760

IUPAC5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)c(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C27H29ClN6O5S/c1-34(2)14-13-29-27(35)19-16-18(10-12-24(19)39-4)40(36,37)33-26-25(30-21-7-5-6-8-22(21)31-26)32-23-15-17(38-3)9-11-20(23)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyTWOGHLZTICRDDT-UHFFFAOYSA-N
MW585.09 g/mol
LogP4.14
Rot. Bonds11

About 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (PubChem CID 25101760) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
PubChem CID25101760
Molecular FormulaC27H29ClN6O5S
Molecular Weight585.09 g/mol
Exact Mass584.16
IUPAC Name5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)c(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C27H29ClN6O5S/c1-34(2)14-13-29-27(35)19-16-18(10-12-24(19)39-4)40(36,37)33-26-25(30-21-7-5-6-8-22(21)31-26)32-23-15-17(38-3)9-11-20(23)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyTWOGHLZTICRDDT-UHFFFAOYSA-N
XLogP4.14
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.09
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (CID 25101760) is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)c(C(=O)NCCN(C)C)c2)c1.
What is the InChIKey of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The InChIKey is TWOGHLZTICRDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-34(2)14-13-29-27(35)19-16-18(10-12-24(19)39-4)40(36,37)33-26-25(30-21-7-5-6-8-22(21)31-26)32-23-15-17(38-3)9-11-20(23)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,35)(H,30,32)(H,31,33).
What are the key properties of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide has a molecular weight of 585.09 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 25101760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).