2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile

C15H17N3O2S2 — CID 71973583

IUPAC2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1sc2ccccc2c1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C15H17N3O2S2/c1-12-15(13-4-2-3-5-14(13)21-12)22(19,20)18-10-8-17(7-6-16)9-11-18/h2-5H,7-11H2,1H3
InChIKeyGWOBXXQQVQARMC-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.04
Rot. Bonds3

About 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile

2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile (PubChem CID 71973583) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile
PubChem CID71973583
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1sc2ccccc2c1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C15H17N3O2S2/c1-12-15(13-4-2-3-5-14(13)21-12)22(19,20)18-10-8-17(7-6-16)9-11-18/h2-5H,7-11H2,1H3
InChIKeyGWOBXXQQVQARMC-UHFFFAOYSA-N
XLogP2.04
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
CID 100699660
N,N,2-trimethyl-1-benzothiophene-3-sulfonamide
CID 71973602
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetonitrile
CID 63337013
[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
CID 106317031
[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
CID 114413780
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile (CID 71973583) is 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile is Cc1sc2ccccc2c1S(=O)(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The InChIKey is GWOBXXQQVQARMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-12-15(13-4-2-3-5-14(13)21-12)22(19,20)18-10-8-17(7-6-16)9-11-18/h2-5H,7-11H2,1H3.
What are the key properties of 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile?
2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile has a molecular weight of 335.45 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 71973583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).