2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N3O3S — CID 4822233

IUPAC2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H19N3O3S/c20-15-17-8-4-5-9-18(17)26(24,25)22-12-10-21(11-13-22)19(23)14-16-6-2-1-3-7-16/h1-9H,10-14H2
InChIKeyUHBJSLVXGOELQU-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.63
Rot. Bonds4

About 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4822233) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4822233
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H19N3O3S/c20-15-17-8-4-5-9-18(17)26(24,25)22-12-10-21(11-13-22)19(23)14-16-6-2-1-3-7-16/h1-9H,10-14H2
InChIKeyUHBJSLVXGOELQU-UHFFFAOYSA-N
XLogP1.63
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110818318
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27806892
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile (CID 4822233) is 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is UHBJSLVXGOELQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c20-15-17-8-4-5-9-18(17)26(24,25)22-12-10-21(11-13-22)19(23)14-16-6-2-1-3-7-16/h1-9H,10-14H2.
What are the key properties of 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 369.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4822233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).