2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole

C13H18N2O2S — CID 115049580

IUPAC2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(CC1CCNC1)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-14-7-11)15-8-12-3-1-2-4-13(12)9-15/h1-4,11,14H,5-10H2
InChIKeyRSSIXSVTHLNOCO-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.94
Rot. Bonds3

About 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole

2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole (PubChem CID 115049580) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole
PubChem CID115049580
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(CC1CCNC1)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-14-7-11)15-8-12-3-1-2-4-13(12)9-15/h1-4,11,14H,5-10H2
InChIKeyRSSIXSVTHLNOCO-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-4-ylsulfonyl-1,3-dihydroisoindole
CID 62230335
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 65419388
3-[(3-phenylpyrrolidin-1-yl)sulfonylmethyl]piperidine
CID 62133046
2-cyclopropylsulfonyl-1,3-dihydroisoindole
CID 122244979
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
N-methyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63298216
N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 119979174
2-piperidin-4-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63153494
(3R)-3-(methylsulfonylmethyl)pyrrolidine
CID 124510073
3-(ethylsulfonylmethyl)pyrrolidine
CID 84656221
4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 167977580
3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 63539873

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole (CID 115049580) is 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole is O=S(=O)(CC1CCNC1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole?
The InChIKey is RSSIXSVTHLNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-14-7-11)15-8-12-3-1-2-4-13(12)9-15/h1-4,11,14H,5-10H2.
What are the key properties of 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole?
2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole has a molecular weight of 266.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole is sourced from PubChem (CID 115049580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).