1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone

C17H17NO3S — CID 863776

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO3S/c1-13(19)14-6-8-17(9-7-14)22(20,21)18-11-10-15-4-2-3-5-16(15)12-18/h2-9H,10-12H2,1H3
InChIKeyOWCGXFFCBITLFG-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone (PubChem CID 863776) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone
PubChem CID863776
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO3S/c1-13(19)14-6-8-17(9-7-14)22(20,21)18-11-10-15-4-2-3-5-16(15)12-18/h2-9H,10-12H2,1H3
InChIKeyOWCGXFFCBITLFG-UHFFFAOYSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone (CID 863776) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone?
The InChIKey is OWCGXFFCBITLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13(19)14-6-8-17(9-7-14)22(20,21)18-11-10-15-4-2-3-5-16(15)12-18/h2-9H,10-12H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone has a molecular weight of 315.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 863776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).