N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine

C26H19ClFN3S — CID 70163227

IUPACN-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H19ClFN3S/c1-15-7-10-24(16(2)11-15)32-26-25(29-19-8-9-21(28)20(27)14-19)30-22-12-17-5-3-4-6-18(17)13-23(22)31-26/h3-14H,1-2H3,(H,29,30)
InChIKeyVUDYGBBWANKTJM-UHFFFAOYSA-N
MW459.98 g/mol
LogP8.09
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine

N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine (PubChem CID 70163227) has the molecular formula C26H19ClFN3S and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
PubChem CID70163227
Molecular FormulaC26H19ClFN3S
Molecular Weight459.98 g/mol
Exact Mass459.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H19ClFN3S/c1-15-7-10-24(16(2)11-15)32-26-25(29-19-8-9-21(28)20(27)14-19)30-22-12-17-5-3-4-6-18(17)13-23(22)31-26/h3-14H,1-2H3,(H,29,30)
InChIKeyVUDYGBBWANKTJM-UHFFFAOYSA-N
XLogP8.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 58.09
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 N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine (CID 70163227) is N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine is Cc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)c(C)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The InChIKey is VUDYGBBWANKTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3S/c1-15-7-10-24(16(2)11-15)32-26-25(29-19-8-9-21(28)20(27)14-19)30-22-12-17-5-3-4-6-18(17)13-23(22)31-26/h3-14H,1-2H3,(H,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine has a molecular weight of 459.98 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylphenyl)sulfanylbenzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).