N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide

C31H31N5O4S — CID 174548624

IUPACN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NCc2ccc(C)cc2C)cc(OC)c1
InChIInChI=1S/C31H31N5O4S/c1-20-13-14-22(21(2)15-20)19-32-28-11-7-8-12-29(28)41(37,38)36-31-30(34-26-9-5-6-10-27(26)35-31)33-23-16-24(39-3)18-25(17-23)40-4/h5-18,32H,19H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyPAMOJXPJPGKRLZ-UHFFFAOYSA-N
MW569.69 g/mol
LogP6.42
Rot. Bonds10

About N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide (PubChem CID 174548624) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide
PubChem CID174548624
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NCc2ccc(C)cc2C)cc(OC)c1
InChIInChI=1S/C31H31N5O4S/c1-20-13-14-22(21(2)15-20)19-32-28-11-7-8-12-29(28)41(37,38)36-31-30(34-26-9-5-6-10-27(26)35-31)33-23-16-24(39-3)18-25(17-23)40-4/h5-18,32H,19H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyPAMOJXPJPGKRLZ-UHFFFAOYSA-N
XLogP6.42
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
CID 174548611
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 1400516
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[3-[3-(fluoromethyl)-5-methoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 70906976
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
CID 141170275
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-fluoro-4-methylphenyl)anilino]acetamide
CID 67162851
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(3-methylphenoxy)acetamide
CID 59249214
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide (CID 174548624) is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NCc2ccc(C)cc2C)cc(OC)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide?
The InChIKey is PAMOJXPJPGKRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-20-13-14-22(21(2)15-20)19-32-28-11-7-8-12-29(28)41(37,38)36-31-30(34-26-9-5-6-10-27(26)35-31)33-23-16-24(39-3)18-25(17-23)40-4/h5-18,32H,19H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide?
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 174548624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).