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

C23H23NO3S — CID 139204362

IUPAC5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCOc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C23H23NO3S/c1-3-27-22-10-8-18(9-11-22)19-6-7-20-15-24(16-21(20)14-19)28(25,26)23-12-4-17(2)5-13-23/h4-14H,3,15-16H2,1-2H3
InChIKeyLTDCAUMMNIWYEM-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.77
Rot. Bonds5

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

5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 139204362) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID139204362
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCOc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C23H23NO3S/c1-3-27-22-10-8-18(9-11-22)19-6-7-20-15-24(16-21(20)14-19)28(25,26)23-12-4-17(2)5-13-23/h4-14H,3,15-16H2,1-2H3
InChIKeyLTDCAUMMNIWYEM-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 71623176
N-benzyl-N-[(4-ethoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71623177
4-(2-{[(2-Ethoxy-1-naphthyl)methyl]amino}ethyl)benzenesulfonamide
CID 2979068
5-Diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 59216886
3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
CID 510611
4-[2-[(2-Ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide
CID 1948760
N-cyclopropyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxybenzenesulfonamide
CID 4074167
(3R)-1-(benzenesulfonyl)-3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
CID 129565249
6-[[4-(1,3-Dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10074107
5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole
CID 134332778
2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 154455206
6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate
CID 160512085

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 139204362) is 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is CCOc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is LTDCAUMMNIWYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-3-27-22-10-8-18(9-11-22)19-6-7-20-15-24(16-21(20)14-19)28(25,26)23-12-4-17(2)5-13-23/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 393.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 139204362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).