2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine

C23H19F3N4O2S — CID 143628600

IUPAC2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C23H19F3N4O2S/c1-31-16-11-15(12-17(13-16)32-2)27-21-22(29-20-6-4-3-5-19(20)28-21)30-33-18-9-7-14(8-10-18)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H,29,30)
InChIKeyIBFFRRNQFIYZOO-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.53
Rot. Bonds7

About 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine

2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine (PubChem CID 143628600) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
PubChem CID143628600
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C23H19F3N4O2S/c1-31-16-11-15(12-17(13-16)32-2)27-21-22(29-20-6-4-3-5-19(20)28-21)30-33-18-9-7-14(8-10-18)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H,29,30)
InChIKeyIBFFRRNQFIYZOO-UHFFFAOYSA-N
XLogP6.53
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
CID 145495859
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
CID 143442969
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(methylamino)phenoxy]quinoxaline-2,3-diamine
CID 145134762
3-N-(3-fluoro-5-methoxyphenyl)quinoxaline-2,3-diamine
CID 141168476
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-N-(trifluoromethyl)benzenesulfonamide
CID 151992282
2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495741

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine?
The IUPAC name of 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine (CID 143628600) is 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine?
The canonical SMILES for 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine is COc1cc(Nc2nc3ccccc3nc2NSc2ccc(C(F)(F)F)cc2)cc(OC)c1.
What is the InChIKey of 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine?
The InChIKey is IBFFRRNQFIYZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-31-16-11-15(12-17(13-16)32-2)27-21-22(29-20-6-4-3-5-19(20)28-21)30-33-18-9-7-14(8-10-18)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine?
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine has a molecular weight of 472.49 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine is sourced from PubChem (CID 143628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).