3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C16H16BrN3O2S2 — CID 55361734

IUPAC3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H16BrN3O2S2/c17-16-5-4-14(23-16)12-19-6-8-20(9-7-19)24(21,22)15-3-1-2-13(10-15)11-18/h1-5,10H,6-9,12H2
InChIKeyJJOUGIWZRPXUQW-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.89
Rot. Bonds4

About 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55361734) has the molecular formula C16H16BrN3O2S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55361734
Molecular FormulaC16H16BrN3O2S2
Molecular Weight426.36 g/mol
Exact Mass424.99
IUPAC Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H16BrN3O2S2/c17-16-5-4-14(23-16)12-19-6-8-20(9-7-19)24(21,22)15-3-1-2-13(10-15)11-18/h1-5,10H,6-9,12H2
InChIKeyJJOUGIWZRPXUQW-UHFFFAOYSA-N
XLogP2.89
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55361734) is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1.
What is the InChIKey of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JJOUGIWZRPXUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S2/c17-16-5-4-14(23-16)12-19-6-8-20(9-7-19)24(21,22)15-3-1-2-13(10-15)11-18/h1-5,10H,6-9,12H2.
What are the key properties of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 426.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55361734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).