3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

C25H17F3N4S — CID 70163360

IUPAC3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESNc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4S/c26-25(27,28)17-8-10-19(11-9-17)30-23-24(33-20-7-3-6-18(29)14-20)32-22-13-16-5-2-1-4-15(16)12-21(22)31-23/h1-14H,29H2,(H,30,31)
InChIKeyLZFFUHDJLRTDQF-UHFFFAOYSA-N
MW462.50 g/mol
LogP7.28
Rot. Bonds4

About 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (PubChem CID 70163360) has the molecular formula C25H17F3N4S and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
PubChem CID70163360
Molecular FormulaC25H17F3N4S
Molecular Weight462.50 g/mol
Exact Mass462.11
IUPAC Name3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESNc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4S/c26-25(27,28)17-8-10-19(11-9-17)30-23-24(33-20-7-3-6-18(29)14-20)32-22-13-16-5-2-1-4-15(16)12-21(22)31-23/h1-14H,29H2,(H,30,31)
InChIKeyLZFFUHDJLRTDQF-UHFFFAOYSA-N
XLogP7.28
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (CID 70163360) is 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is Nc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The InChIKey is LZFFUHDJLRTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4S/c26-25(27,28)17-8-10-19(11-9-17)30-23-24(33-20-7-3-6-18(29)14-20)32-22-13-16-5-2-1-4-15(16)12-21(22)31-23/h1-14H,29H2,(H,30,31).
What are the key properties of 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine has a molecular weight of 462.50 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).