2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile

C24H27N3O3S — CID 3591238

IUPAC2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCCCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-2-3-4-5-6-12-17-30-24-23(26-20-15-10-11-16-21(20)27-24)22(18-25)31(28,29)19-13-8-7-9-14-19/h7-11,13-16,22H,2-6,12,17H2,1H3
InChIKeyOKFNIQJJKNNDNR-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.41
Rot. Bonds11

About 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile

2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile (PubChem CID 3591238) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
PubChem CID3591238
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCCCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-2-3-4-5-6-12-17-30-24-23(26-20-15-10-11-16-21(20)27-24)22(18-25)31(28,29)19-13-8-7-9-14-19/h7-11,13-16,22H,2-6,12,17H2,1H3
InChIKeyOKFNIQJJKNNDNR-UHFFFAOYSA-N
XLogP5.41
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.41
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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Related Compounds

(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
CID 2305760
(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
CID 2305762
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
(2R)-2-(benzenesulfonyl)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]acetonitrile
CID 2058698
2,3-didodecoxyquinoxaline
CID 139934452
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
CID 151175268
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
(2S)-N-benzyl-2-cyano-2-(3-propoxyquinoxalin-2-yl)acetamide
CID 7693524
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463399
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile (CID 3591238) is 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile is CCCCCCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile?
The InChIKey is OKFNIQJJKNNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-3-4-5-6-12-17-30-24-23(26-20-15-10-11-16-21(20)27-24)22(18-25)31(28,29)19-13-8-7-9-14-19/h7-11,13-16,22H,2-6,12,17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile?
2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile has a molecular weight of 437.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 3591238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).