2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile

C24H29N3O5S2 — CID 166525740

IUPAC2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCS(=O)(=O)c1cc(CN2Cc3ccc(C#N)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29N3O5S2/c1-33(28,29)24-12-20(14-26-15-21-5-3-19(13-25)11-22(21)16-26)4-6-23(24)32-17-18-7-9-27(10-8-18)34(2,30)31/h3-6,11-12,18H,7-10,14-17H2,1-2H3
InChIKeyKHTQQQCTVYVPAQ-UHFFFAOYSA-N
MW503.65 g/mol
LogP2.53
Rot. Bonds7

About 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile

2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 166525740) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID166525740
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCS(=O)(=O)c1cc(CN2Cc3ccc(C#N)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29N3O5S2/c1-33(28,29)24-12-20(14-26-15-21-5-3-19(13-25)11-22(21)16-26)4-6-23(24)32-17-18-7-9-27(10-8-18)34(2,30)31/h3-6,11-12,18H,7-10,14-17H2,1-2H3
InChIKeyKHTQQQCTVYVPAQ-UHFFFAOYSA-N
XLogP2.53
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile (CID 166525740) is 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile is CS(=O)(=O)c1cc(CN2Cc3ccc(C#N)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is KHTQQQCTVYVPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-33(28,29)24-12-20(14-26-15-21-5-3-19(13-25)11-22(21)16-26)4-6-23(24)32-17-18-7-9-27(10-8-18)34(2,30)31/h3-6,11-12,18H,7-10,14-17H2,1-2H3.
What are the key properties of 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 503.65 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 166525740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).