4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide

C23H19ClFN3O3S — CID 123510404

IUPAC4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1
InChIInChI=1S/C23H19ClFN3O3S/c1-23(2,3)13-4-7-15(8-5-13)32(31)27-17-10-9-16(24)19-20(17)22(30)28(21(19)29)18-11-6-14(25)12-26-18/h4-12,27H,1-3H3
InChIKeyMESPTAOQFYLRRU-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.11
Rot. Bonds4

About 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide

4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (PubChem CID 123510404) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
PubChem CID123510404
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC Name4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1
InChIInChI=1S/C23H19ClFN3O3S/c1-23(2,3)13-4-7-15(8-5-13)32(31)27-17-10-9-16(24)19-20(17)22(30)28(21(19)29)18-11-6-14(25)12-26-18/h4-12,27H,1-3H3
InChIKeyMESPTAOQFYLRRU-UHFFFAOYSA-N
XLogP5.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.11
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-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide (CID 123510404) is 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is CC(C)(C)c1ccc(S(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The InChIKey is MESPTAOQFYLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c1-23(2,3)13-4-7-15(8-5-13)32(31)27-17-10-9-16(24)19-20(17)22(30)28(21(19)29)18-11-6-14(25)12-26-18/h4-12,27H,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide has a molecular weight of 471.94 g/mol, XLogP of 5.11, 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-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfinamide is sourced from PubChem (CID 123510404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).