3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine

C24H14BrClFN3S — CID 70163902

IUPAC3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine
SMILESFc1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C24H14BrClFN3S/c25-16-6-3-7-18(12-16)31-24-23(28-17-8-9-20(27)19(26)13-17)29-21-10-14-4-1-2-5-15(14)11-22(21)30-24/h1-13H,(H,28,29)
InChIKeyNHSZOJLFQODEQF-UHFFFAOYSA-N
MW510.82 g/mol
LogP8.23
Rot. Bonds4

About 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine

3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine (PubChem CID 70163902) has the molecular formula C24H14BrClFN3S and a molecular weight of 510.82 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine
PubChem CID70163902
Molecular FormulaC24H14BrClFN3S
Molecular Weight510.82 g/mol
Exact Mass508.98
IUPAC Name3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine
SMILESFc1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C24H14BrClFN3S/c25-16-6-3-7-18(12-16)31-24-23(28-17-8-9-20(27)19(26)13-17)29-21-10-14-4-1-2-5-15(14)11-22(21)30-24/h1-13H,(H,28,29)
InChIKeyNHSZOJLFQODEQF-UHFFFAOYSA-N
XLogP8.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 58.23
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-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine (CID 70163902) is 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine is Fc1ccc(Nc2nc3cc4ccccc4cc3nc2Sc2cccc(Br)c2)cc1Cl.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine?
The InChIKey is NHSZOJLFQODEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrClFN3S/c25-16-6-3-7-18(12-16)31-24-23(28-17-8-9-20(27)19(26)13-17)29-21-10-14-4-1-2-5-15(14)11-22(21)30-24/h1-13H,(H,28,29).
What are the key properties of 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine?
3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine has a molecular weight of 510.82 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-N-(3-chloro-4-fluorophenyl)benzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).