2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole

C20H24N2O2S — CID 155543192

IUPAC2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H24N2O2S/c1-21-11-9-16(10-12-21)17-7-8-18-14-22(15-19(18)13-17)25(23,24)20-5-3-2-4-6-20/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyZTDBLOKGFYLBNG-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.20
Rot. Bonds3

About 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole

2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 155543192) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID155543192
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H24N2O2S/c1-21-11-9-16(10-12-21)17-7-8-18-14-22(15-19(18)13-17)25(23,24)20-5-3-2-4-6-20/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyZTDBLOKGFYLBNG-UHFFFAOYSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole (CID 155543192) is 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole is CN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is ZTDBLOKGFYLBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-21-11-9-16(10-12-21)17-7-8-18-14-22(15-19(18)13-17)25(23,24)20-5-3-2-4-6-20/h2-8,13,16H,9-12,14-15H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 356.49 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155543192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).