7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C13H18N2O2S — CID 117420237

IUPAC7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cccc(CN3CCNCC3)c21
InChIInChI=1S/C13H18N2O2S/c16-18(17)9-4-11-2-1-3-12(13(11)18)10-15-7-5-14-6-8-15/h1-3,14H,4-10H2
InChIKeyVMVBASWHFVEHII-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.42
Rot. Bonds2

About 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 117420237) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID117420237
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cccc(CN3CCNCC3)c21
InChIInChI=1S/C13H18N2O2S/c16-18(17)9-4-11-2-1-3-12(13(11)18)10-15-7-5-14-6-8-15/h1-3,14H,4-10H2
InChIKeyVMVBASWHFVEHII-UHFFFAOYSA-N
XLogP0.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117203919
8-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82510182
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
1-[(2-methyl-3,4-dihydro-2H-chromen-8-yl)methyl]piperazine
CID 117368565
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117182938
5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20825799
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
2-[2-(piperazin-1-ylmethyl)phenyl]-1,2-oxazolidin-3-one
CID 117407731
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 168818883

Frequently Asked Questions

What is the IUPAC name of 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 117420237) is 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCc2cccc(CN3CCNCC3)c21.
What is the InChIKey of 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is VMVBASWHFVEHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17)9-4-11-2-1-3-12(13(11)18)10-15-7-5-14-6-8-15/h1-3,14H,4-10H2.
What are the key properties of 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 266.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117420237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).