4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C28H30N6O4S — CID 56966180

IUPAC4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c(CCCN(C)C)c(OC)c1
InChIInChI=1S/C28H30N6O4S/c1-34(2)15-7-8-22-25(16-20(37-3)17-26(22)38-4)32-27-28(31-24-10-6-5-9-23(24)30-27)33-39(35,36)21-13-11-19(18-29)12-14-21/h5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyFYDCERMZSBKNQO-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.56
Rot. Bonds11

About 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56966180) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56966180
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c(CCCN(C)C)c(OC)c1
InChIInChI=1S/C28H30N6O4S/c1-34(2)15-7-8-22-25(16-20(37-3)17-26(22)38-4)32-27-28(31-24-10-6-5-9-23(24)30-27)33-39(35,36)21-13-11-19(18-29)12-14-21/h5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyFYDCERMZSBKNQO-UHFFFAOYSA-N
XLogP4.56
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 56966113
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 56966768
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2025854
N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2033586
ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate
CID 56966553
5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 25101760
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56967233
3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide
CID 122636232

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56966180) is 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c(CCCN(C)C)c(OC)c1.
What is the InChIKey of 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is FYDCERMZSBKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-34(2)15-7-8-22-25(16-20(37-3)17-26(22)38-4)32-27-28(31-24-10-6-5-9-23(24)30-27)33-39(35,36)21-13-11-19(18-29)12-14-21/h5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 546.65 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56966180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).