3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

C25H14Cl2F3N3S — CID 70164207

IUPAC3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C25H14Cl2F3N3S/c26-17-7-10-19(27)22(13-17)34-24-23(31-18-8-5-16(6-9-18)25(28,29)30)32-20-11-14-3-1-2-4-15(14)12-21(20)33-24/h1-13H,(H,31,32)
InChIKeyRJVFXHCFRKFUIH-UHFFFAOYSA-N
MW516.38 g/mol
LogP9.00
Rot. Bonds4

About 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (PubChem CID 70164207) has the molecular formula C25H14Cl2F3N3S and a molecular weight of 516.38 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
PubChem CID70164207
Molecular FormulaC25H14Cl2F3N3S
Molecular Weight516.38 g/mol
Exact Mass515.02
IUPAC Name3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C25H14Cl2F3N3S/c26-17-7-10-19(27)22(13-17)34-24-23(31-18-8-5-16(6-9-18)25(28,29)30)32-20-11-14-3-1-2-4-15(14)12-21(20)33-24/h1-13H,(H,31,32)
InChIKeyRJVFXHCFRKFUIH-UHFFFAOYSA-N
XLogP9.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (CID 70164207) is 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.
What is the SMILES notation for 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The canonical SMILES for 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is FC(F)(F)c1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The InChIKey is RJVFXHCFRKFUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3S/c26-17-7-10-19(27)22(13-17)34-24-23(31-18-8-5-16(6-9-18)25(28,29)30)32-20-11-14-3-1-2-4-15(14)12-21(20)33-24/h1-13H,(H,31,32).
What are the key properties of 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine has a molecular weight of 516.38 g/mol, XLogP of 9.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70164207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).