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

C21H27N3O2S — CID 155557986

IUPAC2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H27N3O2S/c1-2-10-22-11-13-23(14-12-22)20-9-8-18-16-24(17-19(18)15-20)27(25,26)21-6-4-3-5-7-21/h3-9,15H,2,10-14,16-17H2,1H3
InChIKeyWBVCIPQEKGGLDT-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.92
Rot. Bonds5

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

2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155557986) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155557986
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C21H27N3O2S/c1-2-10-22-11-13-23(14-12-22)20-9-8-18-16-24(17-19(18)15-20)27(25,26)21-6-4-3-5-7-21/h3-9,15H,2,10-14,16-17H2,1H3
InChIKeyWBVCIPQEKGGLDT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155557986) is 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is CCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is WBVCIPQEKGGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-2-10-22-11-13-23(14-12-22)20-9-8-18-16-24(17-19(18)15-20)27(25,26)21-6-4-3-5-7-21/h3-9,15H,2,10-14,16-17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(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)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155557986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).