4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C23H22N4O2S — CID 91800813

IUPAC4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(-c4ccncc4)c3)CC2)cc1
InChIInChI=1S/C23H22N4O2S/c24-17-19-4-6-23(7-5-19)30(28,29)27-14-12-26(13-15-27)18-20-2-1-3-22(16-20)21-8-10-25-11-9-21/h1-11,16H,12-15,18H2
InChIKeyOOUXHUYBNJHENO-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.13
Rot. Bonds5

About 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 91800813) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID91800813
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(-c4ccncc4)c3)CC2)cc1
InChIInChI=1S/C23H22N4O2S/c24-17-19-4-6-23(7-5-19)30(28,29)27-14-12-26(13-15-27)18-20-2-1-3-22(16-20)21-8-10-25-11-9-21/h1-11,16H,12-15,18H2
InChIKeyOOUXHUYBNJHENO-UHFFFAOYSA-N
XLogP3.13
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55922548
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane
CID 166194436
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 91800813) is 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(-c4ccncc4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is OOUXHUYBNJHENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c24-17-19-4-6-23(7-5-19)30(28,29)27-14-12-26(13-15-27)18-20-2-1-3-22(16-20)21-8-10-25-11-9-21/h1-11,16H,12-15,18H2.
What are the key properties of 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 418.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 91800813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).