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

C24H19ClN4O3S — CID 118204729

IUPAC4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cncc(C#N)c2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O3S/c1-24(2,3)15-4-6-17(7-5-15)33(32)28-19-9-8-18(25)20-21(19)23(31)29(22(20)30)16-10-14(11-26)12-27-13-16/h4-10,12-13,28H,1-3H3
InChIKeyOMBVMAVFBXJZOA-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.84
Rot. Bonds4

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

4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (PubChem CID 118204729) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
PubChem CID118204729
Molecular FormulaC24H19ClN4O3S
Molecular Weight478.96 g/mol
Exact Mass478.09
IUPAC Name4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cncc(C#N)c2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O3S/c1-24(2,3)15-4-6-17(7-5-15)33(32)28-19-9-8-18(25)20-21(19)23(31)29(22(20)30)16-10-14(11-26)12-27-13-16/h4-10,12-13,28H,1-3H3
InChIKeyOMBVMAVFBXJZOA-UHFFFAOYSA-N
XLogP4.84
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
CID 118204836
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-(4-chloro-5-fluoro-2-methylphenyl)benzenesulfinamide
CID 143780525
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-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
CID 2738103
4-tert-butyl-N-(4-cyano-2-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl)benzenesulfinamide
CID 144875033
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-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204615
4-tert-butyl-N-[4-chloro-5-fluoro-2-(hydrazinecarbonyl)phenyl]benzenesulfinamide
CID 143613948
4-tert-butyl-N-[7-chloro-2-[(5-cyano-1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(5-ethoxy-1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(difluoromethoxy)benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluorobenzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-isocyanobenzenesulfonamide
CID 159288693

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (CID 118204729) is 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is CC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cncc(C#N)c2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The InChIKey is OMBVMAVFBXJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c1-24(2,3)15-4-6-17(7-5-15)33(32)28-19-9-8-18(25)20-21(19)23(31)29(22(20)30)16-10-14(11-26)12-27-13-16/h4-10,12-13,28H,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
4-tert-butyl-N-[7-chloro-2-(5-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide has a molecular weight of 478.96 g/mol, XLogP of 4.84, 4 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-cyano-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is sourced from PubChem (CID 118204729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).