N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide

C21H26N2O3S — CID 91465482

IUPACN-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cc(C)c3c(c2)CN(CC(C)C)C3=O)c1
InChIInChI=1S/C21H26N2O3S/c1-5-27(25,26)22-19-8-6-7-16(11-19)17-9-15(4)20-18(10-17)13-23(21(20)24)12-14(2)3/h6-11,14,22H,5,12-13H2,1-4H3
InChIKeyLPXAWLKLIZXHQQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide

N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide (PubChem CID 91465482) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide
PubChem CID91465482
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cc(C)c3c(c2)CN(CC(C)C)C3=O)c1
InChIInChI=1S/C21H26N2O3S/c1-5-27(25,26)22-19-8-6-7-16(11-19)17-9-15(4)20-18(10-17)13-23(21(20)24)12-14(2)3/h6-11,14,22H,5,12-13H2,1-4H3
InChIKeyLPXAWLKLIZXHQQ-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide 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 N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide (CID 91465482) is N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2cc(C)c3c(c2)CN(CC(C)C)C3=O)c1.
What is the InChIKey of N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is LPXAWLKLIZXHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-27(25,26)22-19-8-6-7-16(11-19)17-9-15(4)20-18(10-17)13-23(21(20)24)12-14(2)3/h6-11,14,22H,5,12-13H2,1-4H3.
What are the key properties of N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide?
N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-methyl-2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91465482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).