8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine

C24H18N4O5S — CID 122690675

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(Nc4cc([N+](=O)[O-])ccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C24H18N4O5S/c1-14-13-33-22-5-3-15(9-18(14)22)19-10-16(11-21-24(19)26-8-7-25-21)27-20-12-17(28(29)30)4-6-23(20)34(2,31)32/h3-13,27H,1-2H3
InChIKeyPHSSOYANBLMVJQ-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.41
Rot. Bonds5

About 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine

8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine (PubChem CID 122690675) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine
PubChem CID122690675
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(Nc4cc([N+](=O)[O-])ccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C24H18N4O5S/c1-14-13-33-22-5-3-15(9-18(14)22)19-10-16(11-21-24(19)26-8-7-25-21)27-20-12-17(28(29)30)4-6-23(20)34(2,31)32/h3-13,27H,1-2H3
InChIKeyPHSSOYANBLMVJQ-UHFFFAOYSA-N
XLogP5.41
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine (CID 122690675) is 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine is Cc1coc2ccc(-c3cc(Nc4cc([N+](=O)[O-])ccc4S(C)(=O)=O)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine?
The InChIKey is PHSSOYANBLMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-14-13-33-22-5-3-15(9-18(14)22)19-10-16(11-21-24(19)26-8-7-25-21)27-20-12-17(28(29)30)4-6-23(20)34(2,31)32/h3-13,27H,1-2H3.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine has a molecular weight of 474.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzofuran-5-yl)-N-(2-methylsulfonyl-5-nitrophenyl)quinoxalin-6-amine is sourced from PubChem (CID 122690675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).