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

C25H17ClFN3S — CID 70163223

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H17ClFN3S/c1-15-6-9-19(10-7-15)31-25-24(28-18-8-11-21(27)20(26)14-18)29-22-12-16-4-2-3-5-17(16)13-23(22)30-25/h2-14H,1H3,(H,28,29)
InChIKeyNLJXEWMYCZAOBX-UHFFFAOYSA-N
MW445.95 g/mol
LogP7.78
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine (PubChem CID 70163223) has the molecular formula C25H17ClFN3S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
PubChem CID70163223
Molecular FormulaC25H17ClFN3S
Molecular Weight445.95 g/mol
Exact Mass445.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H17ClFN3S/c1-15-6-9-19(10-7-15)31-25-24(28-18-8-11-21(27)20(26)14-18)29-22-12-16-4-2-3-5-17(16)13-23(22)30-25/h2-14H,1H3,(H,28,29)
InChIKeyNLJXEWMYCZAOBX-UHFFFAOYSA-N
XLogP7.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 57.78
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-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine (CID 70163223) is N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine is Cc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The InChIKey is NLJXEWMYCZAOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3S/c1-15-6-9-19(10-7-15)31-25-24(28-18-8-11-21(27)20(26)14-18)29-22-12-16-4-2-3-5-17(16)13-23(22)30-25/h2-14H,1H3,(H,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine has a molecular weight of 445.95 g/mol, XLogP of 7.78, 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-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).