4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide

C23H21N3O4S — CID 118197598

IUPAC4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-23(2,3)15-9-11-17(12-10-15)31(29,30)25-19-8-4-7-18-20(19)22(28)26(21(18)27)16-6-5-13-24-14-16/h4-14,25H,1-3H3
InChIKeyOGJSNZSJOJMCBV-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.98
Rot. Bonds4

About 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide

4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide (PubChem CID 118197598) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
PubChem CID118197598
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-23(2,3)15-9-11-17(12-10-15)31(29,30)25-19-8-4-7-18-20(19)22(28)26(21(18)27)16-6-5-13-24-14-16/h4-14,25H,1-3H3
InChIKeyOGJSNZSJOJMCBV-UHFFFAOYSA-N
XLogP3.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide (CID 118197598) is 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The InChIKey is OGJSNZSJOJMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-23(2,3)15-9-11-17(12-10-15)31(29,30)25-19-8-4-7-18-20(19)22(28)26(21(18)27)16-6-5-13-24-14-16/h4-14,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.98, 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-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide is sourced from PubChem (CID 118197598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).