2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole

C21H27NO3S — CID 118282800

IUPAC2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole
SMILESCOc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1
InChIInChI=1S/C21H27NO3S/c1-21(2,12-11-16-5-8-19(25-3)9-6-16)22-14-17-7-10-20(26(4,23)24)13-18(17)15-22/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyGODBJPPVUSFOJZ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.83
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole

2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole (PubChem CID 118282800) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole
PubChem CID118282800
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole
SMILESCOc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1
InChIInChI=1S/C21H27NO3S/c1-21(2,12-11-16-5-8-19(25-3)9-6-16)22-14-17-7-10-20(26(4,23)24)13-18(17)15-22/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyGODBJPPVUSFOJZ-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole?
The IUPAC name of 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole (CID 118282800) is 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole is COc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole?
The InChIKey is GODBJPPVUSFOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-21(2,12-11-16-5-8-19(25-3)9-6-16)22-14-17-7-10-20(26(4,23)24)13-18(17)15-22/h5-10,13H,11-12,14-15H2,1-4H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole?
2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole has a molecular weight of 373.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 118282800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).