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

C20H19N3O3S — CID 2305762

IUPAC(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-2-3-13-26-20-19(22-16-11-7-8-12-17(16)23-20)18(14-21)27(24,25)15-9-5-4-6-10-15/h4-12,18H,2-3,13H2,1H3/t18-/m0/s1
InChIKeyIBDCCLWQMGOTKO-SFHVURJKSA-N
MW381.46 g/mol
LogP3.85
Rot. Bonds7

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

(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile (PubChem CID 2305762) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
PubChem CID2305762
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
SMILESCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-2-3-13-26-20-19(22-16-11-7-8-12-17(16)23-20)18(14-21)27(24,25)15-9-5-4-6-10-15/h4-12,18H,2-3,13H2,1H3/t18-/m0/s1
InChIKeyIBDCCLWQMGOTKO-SFHVURJKSA-N
XLogP3.85
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.85
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 (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile?
The IUPAC name of (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile (CID 2305762) is (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile?
The canonical SMILES for (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile is CCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile?
The InChIKey is IBDCCLWQMGOTKO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-3-13-26-20-19(22-16-11-7-8-12-17(16)23-20)18(14-21)27(24,25)15-9-5-4-6-10-15/h4-12,18H,2-3,13H2,1H3/t18-/m0/s1.
What are the key properties of (2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile?
(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.85, 7 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-butoxyquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 2305762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).