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

C19H23N3O2S — CID 142592111

IUPAC2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C19H23N3O2S/c1-20-10-12-21(13-11-20)19-9-5-6-16-14-22(15-18(16)19)25(23,24)17-7-3-2-4-8-17/h2-9H,10-15H2,1H3
InChIKeyDLMFTGKXTGDZCJ-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.14
Rot. Bonds3

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

2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 142592111) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID142592111
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C19H23N3O2S/c1-20-10-12-21(13-11-20)19-9-5-6-16-14-22(15-18(16)19)25(23,24)17-7-3-2-4-8-17/h2-9H,10-15H2,1H3
InChIKeyDLMFTGKXTGDZCJ-UHFFFAOYSA-N
XLogP2.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.14
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-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (CID 142592111) is 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is CN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is DLMFTGKXTGDZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-20-10-12-21(13-11-20)19-9-5-6-16-14-22(15-18(16)19)25(23,24)17-7-3-2-4-8-17/h2-9H,10-15H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 357.48 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 142592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).