4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C25H24ClN3O4S — CID 137447672

IUPAC4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H24ClN3O4S/c1-5-15-12-17(14-27-13-15)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-34(32,33)18-8-6-16(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3
InChIKeyIDJVDSNPQWLHAM-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.20
Rot. Bonds5

About 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 137447672) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID137447672
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H24ClN3O4S/c1-5-15-12-17(14-27-13-15)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-34(32,33)18-8-6-16(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3
InChIKeyIDJVDSNPQWLHAM-UHFFFAOYSA-N
XLogP5.20
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.20
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-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-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

Related Compounds

4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
4-tert-butyl-N-[7-chloro-2-(5-methoxy-4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204624
[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
CID 137447547
4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204615
4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118205008
4-tert-butyl-N-[7-chloro-2-(1-methyl-2H-pyridin-5-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 123432455
4-tert-butyl-N-[7-chloro-2-(5-methoxy-6-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204670
4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204763
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 134501935
4-tert-butyl-N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197471
4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197598

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 137447672) is 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CCc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is IDJVDSNPQWLHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-5-15-12-17(14-27-13-15)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-34(32,33)18-8-6-16(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 498.00 g/mol, XLogP of 5.20, 5 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-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 137447672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).