5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol

C16H17NO3S — CID 11289669

IUPAC5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C)c(O)c3C2)cc1
InChIInChI=1S/C16H17NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-9-13-6-5-12(2)16(18)15(13)10-17/h3-8,18H,9-10H2,1-2H3
InChIKeyWZNJPAOMJUBGMW-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.71
Rot. Bonds2

About 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol

5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol (PubChem CID 11289669) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
PubChem CID11289669
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C)c(O)c3C2)cc1
InChIInChI=1S/C16H17NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-9-13-6-5-12(2)16(18)15(13)10-17/h3-8,18H,9-10H2,1-2H3
InChIKeyWZNJPAOMJUBGMW-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonyl-5-trimethylsilyl-1,3-dihydroisoindol-4-ol
CID 24756122
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797
4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-ol
CID 25259017
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol?
The IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol (CID 11289669) is 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol is Cc1ccc(S(=O)(=O)N2Cc3ccc(C)c(O)c3C2)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol?
The InChIKey is WZNJPAOMJUBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-9-13-6-5-12(2)16(18)15(13)10-17/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol?
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol has a molecular weight of 303.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol is sourced from PubChem (CID 11289669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).