N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide

C26H28N6O4S — CID 145495659

IUPACN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C26H28N6O4S/c1-16(27-2)26(33)29-17-8-7-9-21(14-17)37(34)32-25-24(30-22-10-5-6-11-23(22)31-25)28-18-12-19(35-3)15-20(13-18)36-4/h5-16,27H,1-4H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyZMDFPFHWSJZZQM-UHFFFAOYSA-N
MW520.62 g/mol
LogP4.07
Rot. Bonds10

About N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide

N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide (PubChem CID 145495659) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
PubChem CID145495659
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C26H28N6O4S/c1-16(27-2)26(33)29-17-8-7-9-21(14-17)37(34)32-25-24(30-22-10-5-6-11-23(22)31-25)28-18-12-19(35-3)15-20(13-18)36-4/h5-16,27H,1-4H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyZMDFPFHWSJZZQM-UHFFFAOYSA-N
XLogP4.07
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
CID 143442925
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 145495662
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde
CID 145495860
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
CID 143442827
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
(2S)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 41263728
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpropylamino)acetamide
CID 59272561
N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]phenyl]-2-(dimethylamino)acetamide
CID 143442920
methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
CID 141170275

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide (CID 145495659) is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.
What is the InChIKey of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide?
The InChIKey is ZMDFPFHWSJZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-16(27-2)26(33)29-17-8-7-9-21(14-17)37(34)32-25-24(30-22-10-5-6-11-23(22)31-25)28-18-12-19(35-3)15-20(13-18)36-4/h5-16,27H,1-4H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide?
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide has a molecular weight of 520.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 145495659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).