2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole

C19H22N2O2S — CID 155557005

IUPAC2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2cccc(C3CCNCC3)c2C1
InChIInChI=1S/C19H22N2O2S/c22-24(23,17-6-2-1-3-7-17)21-13-16-5-4-8-18(19(16)14-21)15-9-11-20-12-10-15/h1-8,15,20H,9-14H2
InChIKeyBOPISYWTWVZSMZ-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.86
Rot. Bonds3

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

2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole (PubChem CID 155557005) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole
PubChem CID155557005
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2cccc(C3CCNCC3)c2C1
InChIInChI=1S/C19H22N2O2S/c22-24(23,17-6-2-1-3-7-17)21-13-16-5-4-8-18(19(16)14-21)15-9-11-20-12-10-15/h1-8,15,20H,9-14H2
InChIKeyBOPISYWTWVZSMZ-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole (CID 155557005) is 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole is O=S(=O)(c1ccccc1)N1Cc2cccc(C3CCNCC3)c2C1.
What is the InChIKey of 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole?
The InChIKey is BOPISYWTWVZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-24(23,17-6-2-1-3-7-17)21-13-16-5-4-8-18(19(16)14-21)15-9-11-20-12-10-15/h1-8,15,20H,9-14H2.
What are the key properties of 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole?
2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole has a molecular weight of 342.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-piperidin-4-yl-1,3-dihydroisoindole is sourced from PubChem (CID 155557005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).