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

C21H27N3O2S — CID 155548127

IUPAC2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H27N3O2S/c1-2-11-22-12-14-23(15-13-22)21-10-6-7-18-16-24(17-20(18)21)27(25,26)19-8-4-3-5-9-19/h3-10H,2,11-17H2,1H3
InChIKeyFRRINSVGAXZLRR-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.92
Rot. Bonds5

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

2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155548127) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155548127
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H27N3O2S/c1-2-11-22-12-14-23(15-13-22)21-10-6-7-18-16-24(17-20(18)21)27(25,26)19-8-4-3-5-9-19/h3-10H,2,11-17H2,1H3
InChIKeyFRRINSVGAXZLRR-UHFFFAOYSA-N
XLogP2.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155548127) is 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is CCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is FRRINSVGAXZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-2-11-22-12-14-23(15-13-22)21-10-6-7-18-16-24(17-20(18)21)27(25,26)19-8-4-3-5-9-19/h3-10H,2,11-17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 385.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).