2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile

C22H23FN4O2S — CID 42958388

IUPAC2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
SMILESCCCCCCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2S/c1-2-3-4-7-14-25-22-21(26-18-8-5-6-9-19(18)27-22)20(15-24)30(28,29)17-12-10-16(23)11-13-17/h5-6,8-13,20H,2-4,7,14H2,1H3,(H,25,27)
InChIKeyIBEWAPORVPNAME-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.80
Rot. Bonds9

About 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile

2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile (PubChem CID 42958388) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
PubChem CID42958388
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
SMILESCCCCCCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2S/c1-2-3-4-7-14-25-22-21(26-18-8-5-6-9-19(18)27-22)20(15-24)30(28,29)17-12-10-16(23)11-13-17/h5-6,8-13,20H,2-4,7,14H2,1H3,(H,25,27)
InChIKeyIBEWAPORVPNAME-UHFFFAOYSA-N
XLogP4.80
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
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-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile (CID 42958388) is 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile is CCCCCCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile?
The InChIKey is IBEWAPORVPNAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-2-3-4-7-14-25-22-21(26-18-8-5-6-9-19(18)27-22)20(15-24)30(28,29)17-12-10-16(23)11-13-17/h5-6,8-13,20H,2-4,7,14H2,1H3,(H,25,27).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile?
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile has a molecular weight of 426.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 42958388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).