4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide

C20H29NO2S — CID 178102615

IUPAC4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CCc2ccc(C3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C20H29NO2S/c1-21-10-2-3-19(21)13-18-7-5-16-4-6-17(14-20(16)18)15-8-11-24(22,23)12-9-15/h4,6,14-15,18-19H,2-3,5,7-13H2,1H3/t18?,19-/m1/s1
InChIKeyQLMYGWBKBXPJIQ-MUMRKEEXSA-N
MW347.52 g/mol
LogP3.49
Rot. Bonds3

About 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide

4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide (PubChem CID 178102615) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide
PubChem CID178102615
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CCc2ccc(C3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C20H29NO2S/c1-21-10-2-3-19(21)13-18-7-5-16-4-6-17(14-20(16)18)15-8-11-24(22,23)12-9-15/h4,6,14-15,18-19H,2-3,5,7-13H2,1H3/t18?,19-/m1/s1
InChIKeyQLMYGWBKBXPJIQ-MUMRKEEXSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide with MolForge

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Related Compounds

N-methyl-N-[3-(2-methylphenyl)propyl]-1,1-dioxothian-4-amine
CID 71973866
(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine
CID 147043157
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 158007126
1-(2,3-dihydro-1H-inden-5-yl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-N-propylpropan-2-amine
CID 9821899
1-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 9907808
(2S)-5-(benzenesulfonylmethyl)-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
CID 18391226
2-[3-(2,3-dihydro-1H-inden-4-ylmethylsulfonyl)piperidin-1-yl]-N,N-dimethylethanamine;hydrochloride
CID 20217783
2-[3-(2,3-dihydro-1H-inden-4-ylmethylsulfonyl)piperidin-1-yl]-N,N-dimethylethanamine
CID 20217784
5-(benzenesulfonylmethyl)-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
CID 21221823
1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] 2,2-dioxide
CID 23377554
N,N-dimethyl-2-[6-(pyrrolidin-1-ylsulfonylmethyl)-3H-inden-1-yl]ethanamine
CID 58567980
4-[6-(2-ethylsulfonylethyl)-3H-inden-1-yl]-1-methylpiperidine
CID 58567981

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide (CID 178102615) is 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide is CN1CCC[C@@H]1CC1CCc2ccc(C3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide?
The InChIKey is QLMYGWBKBXPJIQ-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-21-10-2-3-19(21)13-18-7-5-16-4-6-17(14-20(16)18)15-8-11-24(22,23)12-9-15/h4,6,14-15,18-19H,2-3,5,7-13H2,1H3/t18?,19-/m1/s1.
What are the key properties of 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide?
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide has a molecular weight of 347.52 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]thiane 1,1-dioxide is sourced from PubChem (CID 178102615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).