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

C22H27N3O2S — CID 155541808

IUPAC2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2ccc(N3CCN(C4CCC4)CC3)cc2C1
InChIInChI=1S/C22H27N3O2S/c26-28(27,22-7-2-1-3-8-22)25-16-18-9-10-21(15-19(18)17-25)24-13-11-23(12-14-24)20-5-4-6-20/h1-3,7-10,15,20H,4-6,11-14,16-17H2
InChIKeyBHNYEBDOPPCBKB-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.07
Rot. Bonds4

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

2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155541808) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155541808
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccccc1)N1Cc2ccc(N3CCN(C4CCC4)CC3)cc2C1
InChIInChI=1S/C22H27N3O2S/c26-28(27,22-7-2-1-3-8-22)25-16-18-9-10-21(15-19(18)17-25)24-13-11-23(12-14-24)20-5-4-6-20/h1-3,7-10,15,20H,4-6,11-14,16-17H2
InChIKeyBHNYEBDOPPCBKB-UHFFFAOYSA-N
XLogP3.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.07
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-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155541808) is 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole is O=S(=O)(c1ccccc1)N1Cc2ccc(N3CCN(C4CCC4)CC3)cc2C1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is BHNYEBDOPPCBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-28(27,22-7-2-1-3-8-22)25-16-18-9-10-21(15-19(18)17-25)24-13-11-23(12-14-24)20-5-4-6-20/h1-3,7-10,15,20H,4-6,11-14,16-17H2.
What are the key properties of 2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 397.54 g/mol, XLogP of 3.07, 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-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155541808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).