2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one

C18H19NO3S — CID 18703634

IUPAC2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)CCC2c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H19NO3S/c1-13-7-9-14(10-8-13)23(21,22)12-11-17-15-5-3-4-6-16(15)18(20)19(17)2/h3-10,17H,11-12H2,1-2H3
InChIKeyCPMFXIFBIINXSS-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.99
Rot. Bonds4

About 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one

2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one (PubChem CID 18703634) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
PubChem CID18703634
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)CCC2c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H19NO3S/c1-13-7-9-14(10-8-13)23(21,22)12-11-17-15-5-3-4-6-16(15)18(20)19(17)2/h3-10,17H,11-12H2,1-2H3
InChIKeyCPMFXIFBIINXSS-UHFFFAOYSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-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-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one (CID 18703634) is 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)CCC2c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one?
The InChIKey is CPMFXIFBIINXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-7-9-14(10-8-13)23(21,22)12-11-17-15-5-3-4-6-16(15)18(20)19(17)2/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one?
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one has a molecular weight of 329.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 18703634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).