2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile

C21H21N3O3S — CID 4640617

IUPAC2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-4-13-27-21-20(23-17-7-5-6-8-18(17)24-21)19(14-22)28(25,26)16-11-9-15(2)10-12-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyUNQHKCUXHVFJLV-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.16
Rot. Bonds7

About 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile

2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 4640617) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID4640617
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-4-13-27-21-20(23-17-7-5-6-8-18(17)24-21)19(14-22)28(25,26)16-11-9-15(2)10-12-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyUNQHKCUXHVFJLV-UHFFFAOYSA-N
XLogP4.16
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile (CID 4640617) is 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile is CCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is UNQHKCUXHVFJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-4-13-27-21-20(23-17-7-5-6-8-18(17)24-21)19(14-22)28(25,26)16-11-9-15(2)10-12-16/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 395.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 4640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).