2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole

C26H36N2O5S2 — CID 163565650

IUPAC2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCCCCS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H36N2O5S2/c1-3-4-15-35(31,32)26-16-22(17-27-18-23-7-5-6-8-24(23)19-27)9-10-25(26)33-20-21-11-13-28(14-12-21)34(2,29)30/h5-10,16,21H,3-4,11-15,17-20H2,1-2H3
InChIKeyFUYOHIFTPJCYBW-UHFFFAOYSA-N
MW520.72 g/mol
LogP3.83
Rot. Bonds10

About 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole

2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 163565650) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
PubChem CID163565650
Molecular FormulaC26H36N2O5S2
Molecular Weight520.72 g/mol
Exact Mass520.21
IUPAC Name2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCCCCS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H36N2O5S2/c1-3-4-15-35(31,32)26-16-22(17-27-18-23-7-5-6-8-24(23)19-27)9-10-25(26)33-20-21-11-13-28(14-12-21)34(2,29)30/h5-10,16,21H,3-4,11-15,17-20H2,1-2H3
InChIKeyFUYOHIFTPJCYBW-UHFFFAOYSA-N
XLogP3.83
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (CID 163565650) is 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is CCCCS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is FUYOHIFTPJCYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-3-4-15-35(31,32)26-16-22(17-27-18-23-7-5-6-8-24(23)19-27)9-10-25(26)33-20-21-11-13-28(14-12-21)34(2,29)30/h5-10,16,21H,3-4,11-15,17-20H2,1-2H3.
What are the key properties of 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 520.72 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 163565650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).