4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide

C25H24ClN3O4S — CID 118197543

IUPAC4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(CCc2cccnc2)C3=O)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-25(2,3)17-6-8-18(9-7-17)34(32,33)28-20-11-10-19(26)21-22(20)24(31)29(23(21)30)14-12-16-5-4-13-27-15-16/h4-11,13,15,28H,12,14H2,1-3H3
InChIKeyGFSNBOJIVAEWJJ-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.67
Rot. Bonds6

About 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide (PubChem CID 118197543) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide
PubChem CID118197543
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(CCc2cccnc2)C3=O)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-25(2,3)17-6-8-18(9-7-17)34(32,33)28-20-11-10-19(26)21-22(20)24(31)29(23(21)30)14-12-16-5-4-13-27-15-16/h4-11,13,15,28H,12,14H2,1-3H3
InChIKeyGFSNBOJIVAEWJJ-UHFFFAOYSA-N
XLogP4.67
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide 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 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide (CID 118197543) is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(CCc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide?
The InChIKey is GFSNBOJIVAEWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-25(2,3)17-6-8-18(9-7-17)34(32,33)28-20-11-10-19(26)21-22(20)24(31)29(23(21)30)14-12-16-5-4-13-27-15-16/h4-11,13,15,28H,12,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide has a molecular weight of 498.00 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).