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

C22H18BrNO3S — CID 138973498

IUPAC2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(C2C(=O)N(S(=O)(=O)c3ccc(Br)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C22H18BrNO3S/c1-15-6-8-16(9-7-15)21-20-5-3-2-4-17(20)14-24(22(21)25)28(26,27)19-12-10-18(23)11-13-19/h2-13,21H,14H2,1H3
InChIKeyBKXCNVRLNLIPKF-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.62
Rot. Bonds3

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

2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 138973498) has the molecular formula C22H18BrNO3S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID138973498
Molecular FormulaC22H18BrNO3S
Molecular Weight456.36 g/mol
Exact Mass455.02
IUPAC Name2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(C2C(=O)N(S(=O)(=O)c3ccc(Br)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C22H18BrNO3S/c1-15-6-8-16(9-7-15)21-20-5-3-2-4-17(20)14-24(22(21)25)28(26,27)19-12-10-18(23)11-13-19/h2-13,21H,14H2,1H3
InChIKeyBKXCNVRLNLIPKF-UHFFFAOYSA-N
XLogP4.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 138973498) is 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is Cc1ccc(C2C(=O)N(S(=O)(=O)c3ccc(Br)cc3)Cc3ccccc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is BKXCNVRLNLIPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3S/c1-15-6-8-16(9-7-15)21-20-5-3-2-4-17(20)14-24(22(21)25)28(26,27)19-12-10-18(23)11-13-19/h2-13,21H,14H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 456.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 138973498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).