(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile

C21H20N4O2S — CID 7073710

IUPAC(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-15-19(28(26,27)16-9-3-1-4-10-16)20-21(25-13-7-2-8-14-25)24-18-12-6-5-11-17(18)23-20/h1,3-6,9-12,19H,2,7-8,13-14H2/t19-/m1/s1
InChIKeyIANLJBWIUKIGDW-LJQANCHMSA-N
MW392.48 g/mol
LogP3.66
Rot. Bonds4

About (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile

(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile (PubChem CID 7073710) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
PubChem CID7073710
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-15-19(28(26,27)16-9-3-1-4-10-16)20-21(25-13-7-2-8-14-25)24-18-12-6-5-11-17(18)23-20/h1,3-6,9-12,19H,2,7-8,13-14H2/t19-/m1/s1
InChIKeyIANLJBWIUKIGDW-LJQANCHMSA-N
XLogP3.66
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile (CID 7073710) is (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile is N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is IANLJBWIUKIGDW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-15-19(28(26,27)16-9-3-1-4-10-16)20-21(25-13-7-2-8-14-25)24-18-12-6-5-11-17(18)23-20/h1,3-6,9-12,19H,2,7-8,13-14H2/t19-/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 392.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 7073710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).