2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile

C20H18N4O2S — CID 663431

IUPAC2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c21-14-18(27(25,26)15-8-2-1-3-9-15)19-20(24-12-6-7-13-24)23-17-11-5-4-10-16(17)22-19/h1-5,8-11,18H,6-7,12-13H2
InChIKeyLXJATJNQASEKPX-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.27
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile

2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile (PubChem CID 663431) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
PubChem CID663431
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c21-14-18(27(25,26)15-8-2-1-3-9-15)19-20(24-12-6-7-13-24)23-17-11-5-4-10-16(17)22-19/h1-5,8-11,18H,6-7,12-13H2
InChIKeyLXJATJNQASEKPX-UHFFFAOYSA-N
XLogP3.27
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 389572
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
2-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247
2-(3,4-Dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663530
2-(3-Morpholinoquinoxalin-2-yl)-2-(m-tolylsulfonyl)acetonitrile
CID 663584
[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl][(3-methylphenyl)sulfonyl]acetonitrile
CID 664065
1-(phenylsulfonyl)-3-[3-(propan-2-yloxy)propyl]-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 664320
N-[(2Z)-3-(prop-2-en-1-ylamino)quinoxalin-2(1H)-ylidene]thiophene-2-sulfonamide
CID 664470
N-(3-(butylamino)quinoxalin-2-yl)thiophene-2-sulfonamide
CID 664661
2-(3-Methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CID 664808
3-(benzenesulfonyl)-1-(2-methoxyethyl)-2H-imidazo[4,5-b]quinoxaline
CID 664837
2-(3-Pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile (CID 663431) is 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile is N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is LXJATJNQASEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c21-14-18(27(25,26)15-8-2-1-3-9-15)19-20(24-12-6-7-13-24)23-17-11-5-4-10-16(17)22-19/h1-5,8-11,18H,6-7,12-13H2.
What are the key properties of 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 378.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 663431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).