5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole

C15H23N3O2S — CID 107422451

IUPAC5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)CNC3)CC(C)N1C
InChIInChI=1S/C15H23N3O2S/c1-11-9-18(10-12(2)17(11)3)21(19,20)15-5-4-13-7-16-8-14(13)6-15/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyIJVNQAYEKZIKLT-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.00
Rot. Bonds2

About 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole

5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole (PubChem CID 107422451) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
PubChem CID107422451
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)CNC3)CC(C)N1C
InChIInChI=1S/C15H23N3O2S/c1-11-9-18(10-12(2)17(11)3)21(19,20)15-5-4-13-7-16-8-14(13)6-15/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyIJVNQAYEKZIKLT-UHFFFAOYSA-N
XLogP1.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422312
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110662434
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422446
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
[2-chloro-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 114551610
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
CID 114540950
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole (CID 107422451) is 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole is CC1CN(S(=O)(=O)c2ccc3c(c2)CNC3)CC(C)N1C.
What is the InChIKey of 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole?
The InChIKey is IJVNQAYEKZIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-9-18(10-12(2)17(11)3)21(19,20)15-5-4-13-7-16-8-14(13)6-15/h4-6,11-12,16H,7-10H2,1-3H3.
What are the key properties of 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole?
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole has a molecular weight of 309.44 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 107422451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).