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

C17H17NO3S — CID 2474752

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO3S/c1-22(20,21)16-8-6-14(7-9-16)17(19)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3
InChIKeyMMUQBYDCRYVLOU-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.29
Rot. Bonds2

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

3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone (PubChem CID 2474752) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
PubChem CID2474752
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO3S/c1-22(20,21)16-8-6-14(7-9-16)17(19)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3
InChIKeyMMUQBYDCRYVLOU-UHFFFAOYSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.29
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-(4-methylsulfonylphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone (CID 2474752) is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone?
The InChIKey is MMUQBYDCRYVLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22(20,21)16-8-6-14(7-9-16)17(19)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone has a molecular weight of 315.39 g/mol, XLogP of 2.29, 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-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 2474752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).