3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C16H23NO3S — CID 110628080

IUPAC3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)C1c2ccccc2CCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12(2)16-14-7-5-4-6-13(14)8-10-17(16)15(18)9-11-21(3,19)20/h4-7,12,16H,8-11H2,1-3H3
InChIKeyAFNZSJBJBSAKEA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.20
Rot. Bonds4

About 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 110628080) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID110628080
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)C1c2ccccc2CCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12(2)16-14-7-5-4-6-13(14)8-10-17(16)15(18)9-11-21(3,19)20/h4-7,12,16H,8-11H2,1-3H3
InChIKeyAFNZSJBJBSAKEA-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 110628080) is 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(C)C1c2ccccc2CCN1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is AFNZSJBJBSAKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)16-14-7-5-4-6-13(14)8-10-17(16)15(18)9-11-21(3,19)20/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 110628080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).