5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C21H27NO2S — CID 102101097

IUPAC5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCCCc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H27NO2S/c1-5-6-7-18-12-16(3)20-13-22(14-21(20)17(18)4)25(23,24)19-10-8-15(2)9-11-19/h8-12H,5-7,13-14H2,1-4H3
InChIKeyUECAOHOVKQYJLN-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.66
Rot. Bonds5

About 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 102101097) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID102101097
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCCCc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H27NO2S/c1-5-6-7-18-12-16(3)20-13-22(14-21(20)17(18)4)25(23,24)19-10-8-15(2)9-11-19/h8-12H,5-7,13-14H2,1-4H3
InChIKeyUECAOHOVKQYJLN-UHFFFAOYSA-N
XLogP4.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 102101097) is 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is CCCCc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is UECAOHOVKQYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-6-7-18-12-16(3)20-13-22(14-21(20)17(18)4)25(23,24)19-10-8-15(2)9-11-19/h8-12H,5-7,13-14H2,1-4H3.
What are the key properties of 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 357.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 102101097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).