4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile

C17H16IN3O2S — CID 3714840

IUPAC4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)cc1
InChIInChI=1S/C17H16IN3O2S/c18-15-3-7-17(8-4-15)24(22,23)21-11-9-20(10-12-21)16-5-1-14(13-19)2-6-16/h1-8H,9-12H2
InChIKeyLCWFGXULHMHWLH-UHFFFAOYSA-N
MW453.31 g/mol
LogP2.67
Rot. Bonds3

About 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile

4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 3714840) has the molecular formula C17H16IN3O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID3714840
Molecular FormulaC17H16IN3O2S
Molecular Weight453.31 g/mol
Exact Mass453.00
IUPAC Name4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)cc1
InChIInChI=1S/C17H16IN3O2S/c18-15-3-7-17(8-4-15)24(22,23)21-11-9-20(10-12-21)16-5-1-14(13-19)2-6-16/h1-8H,9-12H2
InChIKeyLCWFGXULHMHWLH-UHFFFAOYSA-N
XLogP2.67
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 53189592
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 3714840) is 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is LCWFGXULHMHWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2S/c18-15-3-7-17(8-4-15)24(22,23)21-11-9-20(10-12-21)16-5-1-14(13-19)2-6-16/h1-8H,9-12H2.
What are the key properties of 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile?
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 453.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 3714840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).