2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one

C16H15NO3S — CID 589633

IUPAC2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3C2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13-4-2-3-5-15(13)16(18)11-17/h2-9H,10-11H2,1H3
InChIKeyPBYCNZJUBOWCEO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.38
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one

2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one (PubChem CID 589633) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one
PubChem CID589633
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3C2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13-4-2-3-5-15(13)16(18)11-17/h2-9H,10-11H2,1H3
InChIKeyPBYCNZJUBOWCEO-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one (CID 589633) is 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one is Cc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one?
The InChIKey is PBYCNZJUBOWCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13-4-2-3-5-15(13)16(18)11-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one?
2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one has a molecular weight of 301.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).