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

C22H28N2O2S — CID 155551102

IUPAC2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCCN1CCC(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C22H28N2O2S/c1-2-13-23-14-11-18(12-15-23)21-10-6-7-19-16-24(17-22(19)21)27(25,26)20-8-4-3-5-9-20/h3-10,18H,2,11-17H2,1H3
InChIKeyRAHMRVGFEYIRFT-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.98
Rot. Bonds5

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

2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 155551102) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID155551102
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCCN1CCC(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C22H28N2O2S/c1-2-13-23-14-11-18(12-15-23)21-10-6-7-19-16-24(17-22(19)21)27(25,26)20-8-4-3-5-9-20/h3-10,18H,2,11-17H2,1H3
InChIKeyRAHMRVGFEYIRFT-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole (CID 155551102) is 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole is CCCN1CCC(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is RAHMRVGFEYIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-2-13-23-14-11-18(12-15-23)21-10-6-7-19-16-24(17-22(19)21)27(25,26)20-8-4-3-5-9-20/h3-10,18H,2,11-17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 384.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).