3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H20N2O2S — CID 117203387

IUPAC3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1CS(=O)(=O)c2ccc(CN3CCNCC3)cc21
InChIInChI=1S/C14H20N2O2S/c1-11-10-19(17,18)14-3-2-12(8-13(11)14)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyPRNMRDNSGSQNHT-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.98
Rot. Bonds2

About 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 117203387) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID117203387
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1CS(=O)(=O)c2ccc(CN3CCNCC3)cc21
InChIInChI=1S/C14H20N2O2S/c1-11-10-19(17,18)14-3-2-12(8-13(11)14)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyPRNMRDNSGSQNHT-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazine
CID 117203737
5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117202376
3-methyl-6-(piperazin-1-ylmethyl)-1-propan-2-yl-2,3-dihydroindole
CID 117203743
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[(3-chloro-4-methylphenyl)methyl]piperazine
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1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
1,2-dimethyl-5-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117203229
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
4-tert-butyl-6-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 134338528
1-[(4-cyclopropylsulfanylphenyl)methyl]piperazine
CID 117374711
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824
1-[(3,4-dicyclopropyloxyphenyl)methyl]piperazine
CID 166799801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 117203387) is 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC1CS(=O)(=O)c2ccc(CN3CCNCC3)cc21.
What is the InChIKey of 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is PRNMRDNSGSQNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-10-19(17,18)14-3-2-12(8-13(11)14)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3.
What are the key properties of 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 280.39 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117203387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).