N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide

C25H27N5O4S — CID 174548611

IUPACN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NC(C)C)cc(OC)c1
InChIInChI=1S/C25H27N5O4S/c1-16(2)26-22-11-7-8-12-23(22)35(31,32)30-25-24(28-20-9-5-6-10-21(20)29-25)27-17-13-18(33-3)15-19(14-17)34-4/h5-16,26H,1-4H3,(H,27,28)(H,29,30)
InChIKeyPJRGQRHPGFXJKD-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.01
Rot. Bonds9

About N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide (PubChem CID 174548611) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
PubChem CID174548611
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NC(C)C)cc(OC)c1
InChIInChI=1S/C25H27N5O4S/c1-16(2)26-22-11-7-8-12-23(22)35(31,32)30-25-24(28-20-9-5-6-10-21(20)29-25)27-17-13-18(33-3)15-19(14-17)34-4/h5-16,26H,1-4H3,(H,27,28)(H,29,30)
InChIKeyPJRGQRHPGFXJKD-UHFFFAOYSA-N
XLogP5.01
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-[(2,4-dimethylphenyl)methylamino]benzenesulfonamide
CID 174548624
methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
CID 141170275
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193
N-[3-[3-(fluoromethyl)-5-methoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 70906976
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpropylamino)acetamide
CID 59272561
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[3-[4-[(2S)-butan-2-yl]anilino]quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1400090
3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 90796373
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide (CID 174548611) is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2NC(C)C)cc(OC)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide?
The InChIKey is PJRGQRHPGFXJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-16(2)26-22-11-7-8-12-23(22)35(31,32)30-25-24(28-20-9-5-6-10-21(20)29-25)27-17-13-18(33-3)15-19(14-17)34-4/h5-16,26H,1-4H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide?
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 5.01, 9 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-(propan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 174548611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).