3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone

C16H22N2O3S — CID 893275

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-10-7-14(8-11-18)16(19)17-9-6-13-4-2-3-5-15(13)12-17/h2-5,14H,6-12H2,1H3
InChIKeyZLVBNFAKYVTWEU-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.24
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 893275) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID893275
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-10-7-14(8-11-18)16(19)17-9-6-13-4-2-3-5-15(13)12-17/h2-5,14H,6-12H2,1H3
InChIKeyZLVBNFAKYVTWEU-UHFFFAOYSA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone (CID 893275) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ZLVBNFAKYVTWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)18-10-7-14(8-11-18)16(19)17-9-6-13-4-2-3-5-15(13)12-17/h2-5,14H,6-12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 322.43 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 893275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).