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

C25H22N4O4S — CID 118197515

IUPAC4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-25(2,3)18-7-9-19(10-8-18)34(32,33)28-20-11-6-17(13-26)21-22(20)24(31)29(23(21)30)15-16-5-4-12-27-14-16/h4-12,14,28H,15H2,1-3H3
InChIKeyWABKHGUEMLWJDV-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.85
Rot. Bonds5

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

4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (PubChem CID 118197515) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
PubChem CID118197515
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-25(2,3)18-7-9-19(10-8-18)34(32,33)28-20-11-6-17(13-26)21-22(20)24(31)29(23(21)30)15-16-5-4-12-27-14-16/h4-12,14,28H,15H2,1-3H3
InChIKeyWABKHGUEMLWJDV-UHFFFAOYSA-N
XLogP3.85
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (CID 118197515) is 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The InChIKey is WABKHGUEMLWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-25(2,3)18-7-9-19(10-8-18)34(32,33)28-20-11-6-17(13-26)21-22(20)24(31)29(23(21)30)15-16-5-4-12-27-14-16/h4-12,14,28H,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).