(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

C23H24N4O2S — CID 39915624

IUPAC(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-17-10-12-18(13-11-17)30(28,29)21(16-24)22-23(27-14-6-2-3-7-15-27)26-20-9-5-4-8-19(20)25-22/h4-5,8-13,21H,2-3,6-7,14-15H2,1H3/t21-/m1/s1
InChIKeyKOTLMTAXOIOGPQ-OAQYLSRUSA-N
MW420.54 g/mol
LogP4.36
Rot. Bonds4

About (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 39915624) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID39915624
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-17-10-12-18(13-11-17)30(28,29)21(16-24)22-23(27-14-6-2-3-7-15-27)26-20-9-5-4-8-19(20)25-22/h4-5,8-13,21H,2-3,6-7,14-15H2,1H3/t21-/m1/s1
InChIKeyKOTLMTAXOIOGPQ-OAQYLSRUSA-N
XLogP4.36
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (CID 39915624) is (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1.
What is the InChIKey of (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is KOTLMTAXOIOGPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-17-10-12-18(13-11-17)30(28,29)21(16-24)22-23(27-14-6-2-3-7-15-27)26-20-9-5-4-8-19(20)25-22/h4-5,8-13,21H,2-3,6-7,14-15H2,1H3/t21-/m1/s1.
What are the key properties of (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 420.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 39915624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).