2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

C24H21NO3S — CID 154708073

IUPAC2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c1-18-11-15-22(16-12-18)29(27,28)25-21(14-13-19-7-3-2-4-8-19)17-20-9-5-6-10-23(20)24(25)26/h2-16,21H,17H2,1H3/b14-13+
InChIKeyASQSKOFKNFYTJP-BUHFOSPRSA-N
MW403.50 g/mol
LogP4.46
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154708073) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154708073
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c1-18-11-15-22(16-12-18)29(27,28)25-21(14-13-19-7-3-2-4-8-19)17-20-9-5-6-10-23(20)24(25)26/h2-16,21H,17H2,1H3/b14-13+
InChIKeyASQSKOFKNFYTJP-BUHFOSPRSA-N
XLogP4.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.46
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-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (CID 154708073) is 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3CC2/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ASQSKOFKNFYTJP-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-18-11-15-22(16-12-18)29(27,28)25-21(14-13-19-7-3-2-4-8-19)17-20-9-5-6-10-23(20)24(25)26/h2-16,21H,17H2,1H3/b14-13+.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 403.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154708073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).