2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile

C20H23N3O3S — CID 163908912

IUPAC2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(O)Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H23N3O3S/c1-16(24)13-17-5-4-7-19(14-17)27(25,26)23-11-9-22(10-12-23)20-8-3-2-6-18(20)15-21/h2-8,14,16,24H,9-13H2,1H3
InChIKeyQQJNQNJGIVIICE-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile

2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 163908912) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
PubChem CID163908912
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(O)Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H23N3O3S/c1-16(24)13-17-5-4-7-19(14-17)27(25,26)23-11-9-22(10-12-23)20-8-3-2-6-18(20)15-21/h2-8,14,16,24H,9-13H2,1H3
InChIKeyQQJNQNJGIVIICE-UHFFFAOYSA-N
XLogP1.99
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 134499756
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile (CID 163908912) is 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile is CC(O)Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is QQJNQNJGIVIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-16(24)13-17-5-4-7-19(14-17)27(25,26)23-11-9-22(10-12-23)20-8-3-2-6-18(20)15-21/h2-8,14,16,24H,9-13H2,1H3.
What are the key properties of 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 163908912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).