4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine

C20H15FN4O2S — CID 56680382

IUPAC4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FN4O2S/c21-13-5-11-16(12-6-13)28(26,27)20-19(23-15-9-7-14(22)8-10-15)24-17-3-1-2-4-18(17)25-20/h1-12H,22H2,(H,23,24)
InChIKeyAKUBCSYOFANRSA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.93
Rot. Bonds4

About 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine

4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (PubChem CID 56680382) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
PubChem CID56680382
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FN4O2S/c21-13-5-11-16(12-6-13)28(26,27)20-19(23-15-9-7-14(22)8-10-15)24-17-3-1-2-4-18(17)25-20/h1-12H,22H2,(H,23,24)
InChIKeyAKUBCSYOFANRSA-UHFFFAOYSA-N
XLogP3.93
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (CID 56680382) is 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is Nc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The InChIKey is AKUBCSYOFANRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c21-13-5-11-16(12-6-13)28(26,27)20-19(23-15-9-7-14(22)8-10-15)24-17-3-1-2-4-18(17)25-20/h1-12H,22H2,(H,23,24).
What are the key properties of 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine has a molecular weight of 394.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 56680382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).