4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide

C23H20ClN3O3S — CID 137447593

IUPAC4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccccn2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)14-7-9-15(10-8-14)31(30)26-17-12-11-16(24)19-20(17)22(29)27(21(19)28)18-6-4-5-13-25-18/h4-13,26H,1-3H3
InChIKeyGJSXGYRXWIAELD-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.97
Rot. Bonds4

About 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide

4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide (PubChem CID 137447593) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide
PubChem CID137447593
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccccn2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)14-7-9-15(10-8-14)31(30)26-17-12-11-16(24)19-20(17)22(29)27(21(19)28)18-6-4-5-13-25-18/h4-13,26H,1-3H3
InChIKeyGJSXGYRXWIAELD-UHFFFAOYSA-N
XLogP4.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide (CID 137447593) is 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide is CC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccccn2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide?
The InChIKey is GJSXGYRXWIAELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-23(2,3)14-7-9-15(10-8-14)31(30)26-17-12-11-16(24)19-20(17)22(29)27(21(19)28)18-6-4-5-13-25-18/h4-13,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide?
4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide has a molecular weight of 453.95 g/mol, XLogP of 4.97, 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-1,3-dioxo-2-pyridin-2-ylisoindol-4-yl)benzenesulfinamide is sourced from PubChem (CID 137447593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).