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

C20H25N3O2S — CID 155552989

IUPAC2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H25N3O2S/c1-2-21-10-12-22(13-11-21)19-9-8-17-15-23(16-18(17)14-19)26(24,25)20-6-4-3-5-7-20/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeySISRHQZVDUZECY-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.53
Rot. Bonds4

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

2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155552989) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155552989
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H25N3O2S/c1-2-21-10-12-22(13-11-21)19-9-8-17-15-23(16-18(17)14-19)26(24,25)20-6-4-3-5-7-20/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeySISRHQZVDUZECY-UHFFFAOYSA-N
XLogP2.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.53
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-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155552989) is 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is CCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is SISRHQZVDUZECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-21-10-12-22(13-11-21)19-9-8-17-15-23(16-18(17)14-19)26(24,25)20-6-4-3-5-7-20/h3-9,14H,2,10-13,15-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 371.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).