4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide

C18H28N2O2S — CID 155975423

IUPAC4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
SMILESCc1cccc(N2CCN(CC3CCS(=O)(=O)CC3)CC2)c1C
InChIInChI=1S/C18H28N2O2S/c1-15-4-3-5-18(16(15)2)20-10-8-19(9-11-20)14-17-6-12-23(21,22)13-7-17/h3-5,17H,6-14H2,1-2H3
InChIKeyPVGCVTSPOIZSDA-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.25
Rot. Bonds3

About 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 155975423) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
PubChem CID155975423
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
SMILESCc1cccc(N2CCN(CC3CCS(=O)(=O)CC3)CC2)c1C
InChIInChI=1S/C18H28N2O2S/c1-15-4-3-5-18(16(15)2)20-10-8-19(9-11-20)14-17-6-12-23(21,22)13-7-17/h3-5,17H,6-14H2,1-2H3
InChIKeyPVGCVTSPOIZSDA-UHFFFAOYSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
CID 155980992
1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
CID 43245867
4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238576
1-(2,3-dimethylphenyl)-4-[(4-methylpyrrolidin-3-yl)methyl]piperazine
CID 63715523
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
N-cyclopropyl-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 34207696
4-[[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 171324110
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide (CID 155975423) is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide is Cc1cccc(N2CCN(CC3CCS(=O)(=O)CC3)CC2)c1C.
What is the InChIKey of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is PVGCVTSPOIZSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-15-4-3-5-18(16(15)2)20-10-8-19(9-11-20)14-17-6-12-23(21,22)13-7-17/h3-5,17H,6-14H2,1-2H3.
What are the key properties of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide?
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide has a molecular weight of 336.50 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 155975423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).