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

C19H23NO2S — CID 10991122

IUPAC5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCCCc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO2S/c1-3-4-5-16-8-9-17-13-20(14-18(17)12-16)23(21,22)19-10-6-15(2)7-11-19/h6-12H,3-5,13-14H2,1-2H3
InChIKeyGBXSJMOPHGGKTN-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.04
Rot. Bonds5

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

5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 10991122) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID10991122
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCCCc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO2S/c1-3-4-5-16-8-9-17-13-20(14-18(17)12-16)23(21,22)19-10-6-15(2)7-11-19/h6-12H,3-5,13-14H2,1-2H3
InChIKeyGBXSJMOPHGGKTN-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 19684732
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
CID 22200862
(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
CID 102281567
6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 101384668
1-(4-butylphenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3816431
(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11186588

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 10991122) is 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is CCCCc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is GBXSJMOPHGGKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-3-4-5-16-8-9-17-13-20(14-18(17)12-16)23(21,22)19-10-6-15(2)7-11-19/h6-12H,3-5,13-14H2,1-2H3.
What are the key properties of 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 329.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 10991122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).