(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile

C21H21N3O3S — CID 2305760

IUPAC(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-3-9-14-27-21-20(23-17-12-7-8-13-18(17)24-21)19(15-22)28(25,26)16-10-5-4-6-11-16/h4-8,10-13,19H,2-3,9,14H2,1H3/t19-/m0/s1
InChIKeyHXYFFKLOPWTKKS-IBGZPJMESA-N
MW395.48 g/mol
LogP4.24
Rot. Bonds8

About (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile

(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile (PubChem CID 2305760) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
PubChem CID2305760
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-3-9-14-27-21-20(23-17-12-7-8-13-18(17)24-21)19(15-22)28(25,26)16-10-5-4-6-11-16/h4-8,10-13,19H,2-3,9,14H2,1H3/t19-/m0/s1
InChIKeyHXYFFKLOPWTKKS-IBGZPJMESA-N
XLogP4.24
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.24
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

2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
CID 3591238
(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
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
2,3-didodecoxyquinoxaline
CID 139934452
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
(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 (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile?
The IUPAC name of (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile (CID 2305760) is (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile?
The canonical SMILES for (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile is CCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile?
The InChIKey is HXYFFKLOPWTKKS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-3-9-14-27-21-20(23-17-12-7-8-13-18(17)24-21)19(15-22)28(25,26)16-10-5-4-6-11-16/h4-8,10-13,19H,2-3,9,14H2,1H3/t19-/m0/s1.
What are the key properties of (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile?
(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile has a molecular weight of 395.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 2305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).