3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole

C17H21NO2S — CID 11961329

IUPAC3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1
InChIInChI=1S/C17H21NO2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-16-14(2)5-4-10-17(16,3)12-18/h4-9H,10-12H2,1-3H3
InChIKeyAIKVXEZRFPKUKQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.28
Rot. Bonds2

About 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole

3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole (PubChem CID 11961329) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole.

Molecular Properties

Compound Name3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
PubChem CID11961329
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1
InChIInChI=1S/C17H21NO2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-16-14(2)5-4-10-17(16,3)12-18/h4-9H,10-12H2,1-3H3
InChIKeyAIKVXEZRFPKUKQ-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The IUPAC name of 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole (CID 11961329) is 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole.
What is the SMILES notation for 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The canonical SMILES for 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1.
What is the InChIKey of 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The InChIKey is AIKVXEZRFPKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-16-14(2)5-4-10-17(16,3)12-18/h4-9H,10-12H2,1-3H3.
What are the key properties of 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole has a molecular weight of 303.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole is sourced from PubChem (CID 11961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).