2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile

C18H18ClN3O2S — CID 110350218

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2
InChIKeyRRYOJYCWMVYNQZ-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile

2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 110350218) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
PubChem CID110350218
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2
InChIKeyRRYOJYCWMVYNQZ-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799262
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile (CID 110350218) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile is N#CC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is RRYOJYCWMVYNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-16-8-6-15(7-9-16)18(14-20)21-10-12-22(13-11-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-13H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile?
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 375.88 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 110350218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).