3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

C24H27N5O2S — CID 24736283

IUPAC3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(N3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)CC2)c1
InChIInChI=1S/C24H27N5O2S/c25-17-20-3-1-5-22(15-20)19-27-9-7-23(8-10-27)28-11-13-29(14-12-28)32(30,31)24-6-2-4-21(16-24)18-26/h1-6,15-16,23H,7-14,19H2
InChIKeyKAQZLEKFTTYXAA-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.40
Rot. Bonds5

About 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 24736283) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID24736283
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(N3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)CC2)c1
InChIInChI=1S/C24H27N5O2S/c25-17-20-3-1-5-22(15-20)19-27-9-7-23(8-10-27)28-11-13-29(14-12-28)32(30,31)24-6-2-4-21(16-24)18-26/h1-6,15-16,23H,7-14,19H2
InChIKeyKAQZLEKFTTYXAA-UHFFFAOYSA-N
XLogP2.40
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441
3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736439
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 24736283) is 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(N3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is KAQZLEKFTTYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c25-17-20-3-1-5-22(15-20)19-27-9-7-23(8-10-27)28-11-13-29(14-12-28)32(30,31)24-6-2-4-21(16-24)18-26/h1-6,15-16,23H,7-14,19H2.
What are the key properties of 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 449.58 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24736283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).