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

C24H23N3O4S — CID 118197518

IUPAC4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16/h4-14,26H,15H2,1-3H3
InChIKeyULQNFTDICJMQAO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.98
Rot. Bonds5

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

4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (PubChem CID 118197518) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
PubChem CID118197518
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H23N3O4S/c1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16/h4-14,26H,15H2,1-3H3
InChIKeyULQNFTDICJMQAO-UHFFFAOYSA-N
XLogP3.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
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-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (CID 118197518) is 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The InChIKey is ULQNFTDICJMQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16/h4-14,26H,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 3.98, 5 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-ylmethyl)isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).