8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

C23H17ClN4O3S — CID 122690640

IUPAC8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3occ(CCl)c3c2)c2nccnc2c1
InChIInChI=1S/C23H17ClN4O3S/c1-32(29,30)22-4-5-25-12-20(22)28-16-9-18(23-19(10-16)26-6-7-27-23)14-2-3-21-17(8-14)15(11-24)13-31-21/h2-10,12-13,28H,11H2,1H3
InChIKeyXKMRFDQTCWCBHV-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.32
Rot. Bonds5

About 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (PubChem CID 122690640) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
PubChem CID122690640
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3occ(CCl)c3c2)c2nccnc2c1
InChIInChI=1S/C23H17ClN4O3S/c1-32(29,30)22-4-5-25-12-20(22)28-16-9-18(23-19(10-16)26-6-7-27-23)14-2-3-21-17(8-14)15(11-24)13-31-21/h2-10,12-13,28H,11H2,1H3
InChIKeyXKMRFDQTCWCBHV-UHFFFAOYSA-N
XLogP5.32
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The IUPAC name of 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (CID 122690640) is 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.
What is the SMILES notation for 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The canonical SMILES for 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3occ(CCl)c3c2)c2nccnc2c1.
What is the InChIKey of 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The InChIKey is XKMRFDQTCWCBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-32(29,30)22-4-5-25-12-20(22)28-16-9-18(23-19(10-16)26-6-7-27-23)14-2-3-21-17(8-14)15(11-24)13-31-21/h2-10,12-13,28H,11H2,1H3.
What are the key properties of 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine has a molecular weight of 464.93 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(chloromethyl)-1-benzofuran-5-yl]-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is sourced from PubChem (CID 122690640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).