2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol

C18H21NO3S — CID 101081797

IUPAC2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(CCO)c(C)c3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-11-16-6-5-15(9-10-20)14(2)18(16)12-19/h3-8,20H,9-12H2,1-2H3
InChIKeyUDLXRGDMEKTGSD-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol

2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol (PubChem CID 101081797) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
PubChem CID101081797
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(CCO)c(C)c3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-11-16-6-5-15(9-10-20)14(2)18(16)12-19/h3-8,20H,9-12H2,1-2H3
InChIKeyUDLXRGDMEKTGSD-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669
2-(4-methylphenyl)sulfonyl-5-trimethylsilyl-1,3-dihydroisoindol-4-ol
CID 24756122
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-ol
CID 25259017
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The IUPAC name of 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol (CID 101081797) is 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol.
What is the SMILES notation for 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The canonical SMILES for 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol is Cc1ccc(S(=O)(=O)N2Cc3ccc(CCO)c(C)c3C2)cc1.
What is the InChIKey of 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The InChIKey is UDLXRGDMEKTGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-11-16-6-5-15(9-10-20)14(2)18(16)12-19/h3-8,20H,9-12H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol has a molecular weight of 331.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol is sourced from PubChem (CID 101081797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).