4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

C20H19N3O2S2 — CID 24556213

IUPAC4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)cc1
InChIInChI=1S/C20H19N3O2S2/c21-13-16-5-7-18(8-6-16)27(24,25)23-11-9-22(10-12-23)14-17-15-26-20-4-2-1-3-19(17)20/h1-8,15H,9-12,14H2
InChIKeyHTWYOIXZIAFVDA-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.28
Rot. Bonds4

About 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24556213) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24556213
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)cc1
InChIInChI=1S/C20H19N3O2S2/c21-13-16-5-7-18(8-6-16)27(24,25)23-11-9-22(10-12-23)14-17-15-26-20-4-2-1-3-19(17)20/h1-8,15H,9-12,14H2
InChIKeyHTWYOIXZIAFVDA-UHFFFAOYSA-N
XLogP3.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 24556207
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8802430
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 24556213) is 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HTWYOIXZIAFVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c21-13-16-5-7-18(8-6-16)27(24,25)23-11-9-22(10-12-23)14-17-15-26-20-4-2-1-3-19(17)20/h1-8,15H,9-12,14H2.
What are the key properties of 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 397.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24556213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).