3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine

C24H20N4O3S — CID 122690581

IUPAC3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine
SMILESCc1coc2ccc(-c3cc(Nc4cc(N)ccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C24H20N4O3S/c1-14-13-31-22-5-3-15(9-18(14)22)19-11-17(12-21-24(19)27-8-7-26-21)28-20-10-16(25)4-6-23(20)32(2,29)30/h3-13,28H,25H2,1-2H3
InChIKeyXRDXIOZGBUOVGG-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.08
Rot. Bonds4

About 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine

3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine (PubChem CID 122690581) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine
PubChem CID122690581
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine
SMILESCc1coc2ccc(-c3cc(Nc4cc(N)ccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C24H20N4O3S/c1-14-13-31-22-5-3-15(9-18(14)22)19-11-17(12-21-24(19)27-8-7-26-21)28-20-10-16(25)4-6-23(20)32(2,29)30/h3-13,28H,25H2,1-2H3
InChIKeyXRDXIOZGBUOVGG-UHFFFAOYSA-N
XLogP5.08
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine?
The IUPAC name of 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine (CID 122690581) is 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine is Cc1coc2ccc(-c3cc(Nc4cc(N)ccc4S(C)(=O)=O)cc4nccnc34)cc12.
What is the InChIKey of 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine?
The InChIKey is XRDXIOZGBUOVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-14-13-31-22-5-3-15(9-18(14)22)19-11-17(12-21-24(19)27-8-7-26-21)28-20-10-16(25)4-6-23(20)32(2,29)30/h3-13,28H,25H2,1-2H3.
What are the key properties of 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine?
3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine has a molecular weight of 444.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-yl]-4-methylsulfonylbenzene-1,3-diamine is sourced from PubChem (CID 122690581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).