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

C25H25N3O4S — CID 118204847

IUPAC4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C25H25N3O4S/c1-16-7-12-20(27-33(31,32)19-10-8-18(9-11-19)25(2,3)4)22-21(16)23(29)28(24(22)30)15-17-6-5-13-26-14-17/h5-14,27H,15H2,1-4H3
InChIKeyRMJCEGLNPZWTPU-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.28
Rot. Bonds5

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

4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (PubChem CID 118204847) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
PubChem CID118204847
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C25H25N3O4S/c1-16-7-12-20(27-33(31,32)19-10-8-18(9-11-19)25(2,3)4)22-21(16)23(29)28(24(22)30)15-17-6-5-13-26-14-17/h5-14,27H,15H2,1-4H3
InChIKeyRMJCEGLNPZWTPU-UHFFFAOYSA-N
XLogP4.28
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.28
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-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (CID 118204847) is 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The InChIKey is RMJCEGLNPZWTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16-7-12-20(27-33(31,32)19-10-8-18(9-11-19)25(2,3)4)22-21(16)23(29)28(24(22)30)15-17-6-5-13-26-14-17/h5-14,27H,15H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 4.28, 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-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).