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

C20H25N3O2S — CID 155550580

IUPAC2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H25N3O2S/c1-2-21-11-13-22(14-12-21)20-10-6-7-17-15-23(16-19(17)20)26(24,25)18-8-4-3-5-9-18/h3-10H,2,11-16H2,1H3
InChIKeyKOFBMNJKMVTHSV-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.53
Rot. Bonds4

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

2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155550580) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155550580
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C20H25N3O2S/c1-2-21-11-13-22(14-12-21)20-10-6-7-17-15-23(16-19(17)20)26(24,25)18-8-4-3-5-9-18/h3-10H,2,11-16H2,1H3
InChIKeyKOFBMNJKMVTHSV-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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155550580) is 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is CCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is KOFBMNJKMVTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-21-11-13-22(14-12-21)20-10-6-7-17-15-23(16-19(17)20)26(24,25)18-8-4-3-5-9-18/h3-10H,2,11-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-4-(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)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).