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

C21H26N2O2S — CID 155561219

IUPAC2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H26N2O2S/c1-2-22-12-10-17(11-13-22)18-8-9-19-15-23(16-20(19)14-18)26(24,25)21-6-4-3-5-7-21/h3-9,14,17H,2,10-13,15-16H2,1H3
InChIKeyDJWUEZSKAJRCAQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.59
Rot. Bonds4

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

2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 155561219) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID155561219
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H26N2O2S/c1-2-22-12-10-17(11-13-22)18-8-9-19-15-23(16-20(19)14-18)26(24,25)21-6-4-3-5-7-21/h3-9,14,17H,2,10-13,15-16H2,1H3
InChIKeyDJWUEZSKAJRCAQ-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.59
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-ethylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole (CID 155561219) is 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole is CCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is DJWUEZSKAJRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-22-12-10-17(11-13-22)18-8-9-19-15-23(16-20(19)14-18)26(24,25)21-6-4-3-5-7-21/h3-9,14,17H,2,10-13,15-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 370.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155561219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).