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

C14H20N2O2S — CID 117203919

IUPAC2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1Cc2cccc(CN3CCNCC3)c2S1(=O)=O
InChIInChI=1S/C14H20N2O2S/c1-11-9-12-3-2-4-13(14(12)19(11,17)18)10-16-7-5-15-6-8-16/h2-4,11,15H,5-10H2,1H3
InChIKeyAXGMIVZRBVVZMB-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.81
Rot. Bonds2

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

2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 117203919) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID117203919
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1Cc2cccc(CN3CCNCC3)c2S1(=O)=O
InChIInChI=1S/C14H20N2O2S/c1-11-9-12-3-2-4-13(14(12)19(11,17)18)10-16-7-5-15-6-8-16/h2-4,11,15H,5-10H2,1H3
InChIKeyAXGMIVZRBVVZMB-UHFFFAOYSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117420237
N-methyl-2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)ethanamine
CID 117203949
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[(2-methyl-3,4-dihydro-2H-chromen-8-yl)methyl]piperazine
CID 117368565
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
2-methyl-4-(piperazin-1-ylmethyl)-1-propan-2-yl-2,3-dihydroindole
CID 117202895
4-(2,3-dihydro-1H-indol-7-ylmethyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 120857918
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
8-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82510182
1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117182938
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 117203919) is 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC1Cc2cccc(CN3CCNCC3)c2S1(=O)=O.
What is the InChIKey of 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is AXGMIVZRBVVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-9-12-3-2-4-13(14(12)19(11,17)18)10-16-7-5-15-6-8-16/h2-4,11,15H,5-10H2,1H3.
What are the key properties of 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 280.39 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117203919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).