5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile

C23H27N3O3S — CID 168879376

IUPAC5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2C#N)CC1
InChIInChI=1S/C23H27N3O3S/c1-30(27,28)26-10-8-18(9-11-26)17-29-23-7-6-19(12-22(23)13-24)14-25-15-20-4-2-3-5-21(20)16-25/h2-7,12,18H,8-11,14-17H2,1H3
InChIKeyHCXGWQLYBOHCDM-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.12
Rot. Bonds6

About 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile

5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile (PubChem CID 168879376) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile
PubChem CID168879376
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2C#N)CC1
InChIInChI=1S/C23H27N3O3S/c1-30(27,28)26-10-8-18(9-11-26)17-29-23-7-6-19(12-22(23)13-24)14-25-15-20-4-2-3-5-21(20)16-25/h2-7,12,18H,8-11,14-17H2,1H3
InChIKeyHCXGWQLYBOHCDM-UHFFFAOYSA-N
XLogP3.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
CID 166850750
4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole
CID 168879316
5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
CID 178067329
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
CID 175476808
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 159163372
2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
CID 178136607
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 176892353
2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 167524988
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 174074781
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
CID 135152206

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile (CID 168879376) is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile is CS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2C#N)CC1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile?
The InChIKey is HCXGWQLYBOHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-30(27,28)26-10-8-18(9-11-26)17-29-23-7-6-19(12-22(23)13-24)14-25-15-20-4-2-3-5-21(20)16-25/h2-7,12,18H,8-11,14-17H2,1H3.
What are the key properties of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile?
5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile has a molecular weight of 425.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 168879376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).