2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

C21H21N5O2S — CID 5226713

IUPAC2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N5O2S/c1-25-11-13-26(14-12-25)21-20(23-17-9-5-6-10-18(17)24-21)19(15-22)29(27,28)16-7-3-2-4-8-16/h2-10,19H,11-14H2,1H3
InChIKeyZDBMQVYNRNQFGI-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.42
Rot. Bonds4

About 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 5226713) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID5226713
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N5O2S/c1-25-11-13-26(14-12-25)21-20(23-17-9-5-6-10-18(17)24-21)19(15-22)29(27,28)16-7-3-2-4-8-16/h2-10,19H,11-14H2,1H3
InChIKeyZDBMQVYNRNQFGI-UHFFFAOYSA-N
XLogP2.42
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{4-[(4-Chlorophenyl)sulfonyl]piperazino}-3-ethylquinoxaline
CID 2808993
2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
3-(benzenesulfonyl)-N-phenylquinoxalin-2-amine
CID 56670219
1-[3-(Benzenesulfonyl)quinoxalin-2-yl]piperidin-4-ol
CID 70685462
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
CID 70689663
4-[3-(Benzenesulfonyl)quinoxalin-2-yl]morpholine
CID 70691801
4-bromo-N-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 2055386
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
Ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 661399
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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (CID 5226713) is 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is ZDBMQVYNRNQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-25-11-13-26(14-12-25)21-20(23-17-9-5-6-10-18(17)24-21)19(15-22)29(27,28)16-7-3-2-4-8-16/h2-10,19H,11-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 5226713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).