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

C23H20ClN3O4S — CID 118197490

IUPAC4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O4S/c1-23(2,3)14-6-8-16(9-7-14)32(30,31)26-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-25-13-15/h4-13,26H,1-3H3
InChIKeyZEOGVHASCNLJAQ-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.63
Rot. Bonds4

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

4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide (PubChem CID 118197490) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
PubChem CID118197490
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O4S/c1-23(2,3)14-6-8-16(9-7-14)32(30,31)26-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-25-13-15/h4-13,26H,1-3H3
InChIKeyZEOGVHASCNLJAQ-UHFFFAOYSA-N
XLogP4.63
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.63
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-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide (CID 118197490) is 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
The InChIKey is ZEOGVHASCNLJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-23(2,3)14-6-8-16(9-7-14)32(30,31)26-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-25-13-15/h4-13,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide?
4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide has a molecular weight of 469.95 g/mol, XLogP of 4.63, 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-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide is sourced from PubChem (CID 118197490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).