2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile

C21H19ClN4O2S — CID 661063

IUPAC2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c22-15-8-10-16(11-9-15)29(27,28)19(14-23)20-21(26-12-4-1-5-13-26)25-18-7-3-2-6-17(18)24-20/h2-3,6-11,19H,1,4-5,12-13H2
InChIKeyBFJUCSMIRXOCEV-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.31
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile

2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile (PubChem CID 661063) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
PubChem CID661063
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c22-15-8-10-16(11-9-15)29(27,28)19(14-23)20-21(26-12-4-1-5-13-26)25-18-7-3-2-6-17(18)24-20/h2-3,6-11,19H,1,4-5,12-13H2
InChIKeyBFJUCSMIRXOCEV-UHFFFAOYSA-N
XLogP4.31
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(allylamino)-2-quinoxalinyl]-4-chlorobenzenesulfonamide
CID 2055374
2-{4-[(4-Chlorophenyl)sulfonyl]piperazino}-3-ethylquinoxaline
CID 2808993
2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
4-chloro-N-{3-[4-(2-fluorophenyl)-1-piperazinyl]-2-quinoxalinyl}benzenesulfonamide
CID 1325905
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]benzenesulfonamide
CID 2096996
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-Methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CID 664808
4-chloro-N-{3-[4-(2-pyridinyl)-1-piperazinyl]-2-quinoxalinyl}benzenesulfonamide
CID 1253223
1-allyl-3-((3-chlorophenyl)sulfonyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 1866414
1-butan-2-yl-3-(4-chlorophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
CID 3918209
[(3,4-Dimethylphenyl)sulfonyl][3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 5200900

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile (CID 661063) is 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile is N#CC(c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is BFJUCSMIRXOCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-15-8-10-16(11-9-15)29(27,28)19(14-23)20-21(26-12-4-1-5-13-26)25-18-7-3-2-6-17(18)24-20/h2-3,6-11,19H,1,4-5,12-13H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile?
2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 426.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 661063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).