2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol

C26H29NO4S — CID 166850751

IUPAC2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,28)23-11-8-19(9-12-23)18-31-24-13-10-20(14-25(24)32(3,29)30)15-27-16-21-6-4-5-7-22(21)17-27/h4-14,28H,15-18H2,1-3H3
InChIKeyMFSVWQWIDXPTMN-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol

2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol (PubChem CID 166850751) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol
PubChem CID166850751
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,28)23-11-8-19(9-12-23)18-31-24-13-10-20(14-25(24)32(3,29)30)15-27-16-21-6-4-5-7-22(21)17-27/h4-14,28H,15-18H2,1-3H3
InChIKeyMFSVWQWIDXPTMN-UHFFFAOYSA-N
XLogP4.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol (CID 166850751) is 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol?
The InChIKey is MFSVWQWIDXPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-26(2,28)23-11-8-19(9-12-23)18-31-24-13-10-20(14-25(24)32(3,29)30)15-27-16-21-6-4-5-7-22(21)17-27/h4-14,28H,15-18H2,1-3H3.
What are the key properties of 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol?
2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol has a molecular weight of 451.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 166850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).