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

C17H16ClN3O2S — CID 3305969

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)24(22,23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2
InChIKeyZDPZXGYQEBGOBC-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.72
Rot. Bonds3

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

2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3305969) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3305969
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)24(22,23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2
InChIKeyZDPZXGYQEBGOBC-UHFFFAOYSA-N
XLogP2.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
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2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3305969) is 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZDPZXGYQEBGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)24(22,23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 361.85 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3305969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).