4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide

C24H22ClN3O3S — CID 118204836

IUPAC4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCc1ccnc(N2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C24H22ClN3O3S/c1-14-11-12-26-19(13-14)28-22(29)20-17(25)9-10-18(21(20)23(28)30)27-32(31)16-7-5-15(6-8-16)24(2,3)4/h5-13,27H,1-4H3
InChIKeyMHUCIRJJGMDUSU-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.28
Rot. Bonds4

About 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide

4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (PubChem CID 118204836) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
PubChem CID118204836
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCc1ccnc(N2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C24H22ClN3O3S/c1-14-11-12-26-19(13-14)28-22(29)20-17(25)9-10-18(21(20)23(28)30)27-32(31)16-7-5-15(6-8-16)24(2,3)4/h5-13,27H,1-4H3
InChIKeyMHUCIRJJGMDUSU-UHFFFAOYSA-N
XLogP5.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide
CID 137447593
4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
CID 123510404
4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide
CID 137447621
4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
CID 118204729
4-tert-butyl-N-[7-chloro-2-(5-methoxy-4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204624
4-tert-butyl-N-(4-chloro-5-fluoro-2-methylphenyl)benzenesulfinamide
CID 143780525
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-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118205008
[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
CID 137447547
N-(2-chlorophenyl)-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360966
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-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 137447672

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (CID 118204836) is 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is Cc1ccnc(N2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The InChIKey is MHUCIRJJGMDUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-14-11-12-26-19(13-14)28-22(29)20-17(25)9-10-18(21(20)23(28)30)27-32(31)16-7-5-15(6-8-16)24(2,3)4/h5-13,27H,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide has a molecular weight of 467.98 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is sourced from PubChem (CID 118204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).