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

C25H32N2O5S2 — CID 166850625

IUPAC2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C25H32N2O5S2/c1-33(28,29)27-12-10-19(11-13-27)18-32-24-9-6-20(14-25(24)34(30,31)23-7-8-23)15-26-16-21-4-2-3-5-22(21)17-26/h2-6,9,14,19,23H,7-8,10-13,15-18H2,1H3
InChIKeySVHWNZBGSFZPHS-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.19
Rot. Bonds8

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

2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 166850625) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
PubChem CID166850625
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C25H32N2O5S2/c1-33(28,29)27-12-10-19(11-13-27)18-32-24-9-6-20(14-25(24)34(30,31)23-7-8-23)15-26-16-21-4-2-3-5-22(21)17-26/h2-6,9,14,19,23H,7-8,10-13,15-18H2,1H3
InChIKeySVHWNZBGSFZPHS-UHFFFAOYSA-N
XLogP3.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (CID 166850625) is 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is CS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is SVHWNZBGSFZPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-33(28,29)27-12-10-19(11-13-27)18-32-24-9-6-20(14-25(24)34(30,31)23-7-8-23)15-26-16-21-4-2-3-5-22(21)17-26/h2-6,9,14,19,23H,7-8,10-13,15-18H2,1H3.
What are the key properties of 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 504.67 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 166850625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).