2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C18H18ClN3O2S — CID 8690706

IUPAC2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-17-6-3-7-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-5-2-1-4-15(16)13-20/h1-7,12H,8-11,14H2
InChIKeyYELOOYCKGYBUEZ-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.72
Rot. Bonds4

About 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 8690706) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID8690706
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-17-6-3-7-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-5-2-1-4-15(16)13-20/h1-7,12H,8-11,14H2
InChIKeyYELOOYCKGYBUEZ-UHFFFAOYSA-N
XLogP2.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 8690706) is 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is YELOOYCKGYBUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-17-6-3-7-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-5-2-1-4-15(16)13-20/h1-7,12H,8-11,14H2.
What are the key properties of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 375.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8690706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).