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

C23H28N2O2S — CID 155541144

IUPAC2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2ccc(C3CCN(C4CCC4)CC3)cc2C1
InChIInChI=1S/C23H28N2O2S/c26-28(27,23-7-2-1-3-8-23)25-16-20-10-9-19(15-21(20)17-25)18-11-13-24(14-12-18)22-5-4-6-22/h1-3,7-10,15,18,22H,4-6,11-14,16-17H2
InChIKeyCEODDGIHJCYXNH-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.12
Rot. Bonds4

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

2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 155541144) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID155541144
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2ccc(C3CCN(C4CCC4)CC3)cc2C1
InChIInChI=1S/C23H28N2O2S/c26-28(27,23-7-2-1-3-8-23)25-16-20-10-9-19(15-21(20)17-25)18-11-13-24(14-12-18)22-5-4-6-22/h1-3,7-10,15,18,22H,4-6,11-14,16-17H2
InChIKeyCEODDGIHJCYXNH-UHFFFAOYSA-N
XLogP4.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.12
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-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole (CID 155541144) is 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole is O=S(=O)(c1ccccc1)N1Cc2ccc(C3CCN(C4CCC4)CC3)cc2C1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is CEODDGIHJCYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-28(27,23-7-2-1-3-8-23)25-16-20-10-9-19(15-21(20)17-25)18-11-13-24(14-12-18)22-5-4-6-22/h1-3,7-10,15,18,22H,4-6,11-14,16-17H2.
What are the key properties of 2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 396.56 g/mol, XLogP of 4.12, 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-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155541144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).